-
1
-
-
0030576427
-
Ni_n Al_m alloy clusters: analysis of structural forms and their energy ordering
-
Jellinek J., Krissinel E.B. Ni_n Al_m alloy clusters: analysis of structural forms and their energy ordering. Chem. Phys. Lett. 1996, 258:283-292.
-
(1996)
Chem. Phys. Lett.
, vol.258
, pp. 283-292
-
-
Jellinek, J.1
Krissinel, E.B.2
-
2
-
-
0031587903
-
13-Atom Ni-Al alloy clusters: correlation between structural and dynamical properties
-
Krissinel E.B., Jellinek J. 13-Atom Ni-Al alloy clusters: correlation between structural and dynamical properties. Chem. Phys. Lett. 1997, 272:301-312.
-
(1997)
Chem. Phys. Lett.
, vol.272
, pp. 301-312
-
-
Krissinel, E.B.1
Jellinek, J.2
-
5
-
-
85013907898
-
Nanoalloys: from theory to applications of alloy clusters and nanoparticles
-
Ferrando R., Jellinek J., Johnston R.L. Nanoalloys: from theory to applications of alloy clusters and nanoparticles. Chem. Rev. 2008, 108:845-910.
-
(2008)
Chem. Rev.
, vol.108
, pp. 845-910
-
-
Ferrando, R.1
Jellinek, J.2
Johnston, R.L.3
-
7
-
-
10644250257
-
Inhomogeneous electron gas
-
Hohenberg P., Kohn W. Inhomogeneous electron gas. Phys. Rev. 1964, 136:B864-B871.
-
(1964)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
8
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140:A1133-A1138.
-
(1965)
Phys. Rev.
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
10
-
-
25744460922
-
Projector augmented-wave method
-
Blöchl P.E. Projector augmented-wave method. Phys. Rev. B 1994, 50:17953-17979.
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953-17979
-
-
Blöchl, P.E.1
-
11
-
-
24144463778
-
Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits
-
Perdew J.P., Ruzsinszky A., Tao J., Staroverov V., Scuseria G., Csonka G. Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits. J. Chem. Phys. 2005, 123:062201.
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 062201
-
-
Perdew, J.P.1
Ruzsinszky, A.2
Tao, J.3
Staroverov, V.4
Scuseria, G.5
Csonka, G.6
-
12
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
13
-
-
3242718844
-
Van der Waals density functional for general geometries
-
Dion M., Rydberg H., Schröder E., Langreth D.C., Lundqvist B.I. Van der Waals density functional for general geometries. Phys. Rev. Lett. 2004, 92:246401.
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 246401
-
-
Dion, M.1
Rydberg, H.2
Schröder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
14
-
-
77957698908
-
Koopmans condition for density-functional theory
-
Dabo I., Ferretti A., Poilvert N., Li Y., Marzari N., Cococcioni M. Koopmans condition for density-functional theory. Phys. Rev. B 2010, 82:115121.
-
(2010)
Phys. Rev. B
, vol.82
, pp. 115121
-
-
Dabo, I.1
Ferretti, A.2
Poilvert, N.3
Li, Y.4
Marzari, N.5
Cococcioni, M.6
-
16
-
-
51149203433
-
Lattice relaxation at a metal surface
-
Gupta R.P. Lattice relaxation at a metal surface. Phys. Rev. B 1981, 23:6265.
-
(1981)
Phys. Rev. B
, vol.23
, pp. 6265
-
-
Gupta, R.P.1
-
17
-
-
0024611896
-
Thermodynamical and structural properties of f.c.c. transition metals using a simple tight-binding model
-
Rosato V., Guillopé M., Legrand B. Thermodynamical and structural properties of f.c.c. transition metals using a simple tight-binding model. Philos. Mag. A 1989, 59:321.
-
(1989)
Philos. Mag. A
, vol.59
, pp. 321
-
-
Rosato, V.1
Guillopé, M.2
Legrand, B.3
-
18
-
-
30944436511
-
Tight-binding potentials for transition metals and alloys
-
Cleri F., Rosato V. Tight-binding potentials for transition metals and alloys. Phys. Rev. B 1993, 48:22.
-
(1993)
Phys. Rev. B
, vol.48
, pp. 22
-
-
Cleri, F.1
Rosato, V.2
-
19
-
-
1642460094
-
Evolving better nanoparticles: genetic algorithms for optimising cluster geometries
-
Johnston R.L. Evolving better nanoparticles: genetic algorithms for optimising cluster geometries. Dalton Trans. 2003, 22:4193-4207.
-
(2003)
Dalton Trans.
, vol.22
, pp. 4193-4207
-
-
Johnston, R.L.1
-
20
-
-
0000560869
-
Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 110 atoms
-
Wales D.J., Doye J.P.K. Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 110 atoms. J. Phys. Chem. A. 1997, 101:5111-5116.
-
(1997)
J. Phys. Chem. A.
, vol.101
, pp. 5111-5116
-
-
Wales, D.J.1
Doye, J.P.K.2
-
21
-
-
59749093767
-
Non-genetic global optimization methods in molecular science: an overview
-
Calvo F. Non-genetic global optimization methods in molecular science: an overview. Comput. Mater. Sci. 2009, 45:8-15.
-
(2009)
Comput. Mater. Sci.
, vol.45
, pp. 8-15
-
-
Calvo, F.1
-
22
-
-
84881531603
-
Searching for low-energy structures of nanoparticles: a comparison of different methods and algorithms
-
Rossi G., Ferrando R. Searching for low-energy structures of nanoparticles: a comparison of different methods and algorithms. J. Phys. Condens. Matt 2009, 21:084208.
-
(2009)
J. Phys. Condens. Matt
, vol.21
, pp. 084208
-
-
Rossi, G.1
Ferrando, R.2
-
23
-
-
0000411214
-
Tabu search part I
-
Glover F. Tabu search part I. ORSA J. Comput. 1989, 1:190-206.
-
(1989)
ORSA J. Comput.
, vol.1
, pp. 190-206
-
-
Glover, F.1
-
24
-
-
85013927067
-
Electronic and structural shell closure in AgCu and AuCu nanoclusters
-
Barcaro G., Fortunelli A., Rossi G., Nita F., Ferrando R. Electronic and structural shell closure in AgCu and AuCu nanoclusters. J. Phys. Chem. B 2006, 110:23197-23203.
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 23197-23203
-
-
Barcaro, G.1
Fortunelli, A.2
Rossi, G.3
Nita, F.4
Ferrando, R.5
-
26
-
-
36149003360
-
Nuclear constitution and the interpretation of fission phenomena
-
Hill D.L., Wheeler J.A. Nuclear constitution and the interpretation of fission phenomena. Phys. Rev. 1953, 89:1102-1145.
-
(1953)
Phys. Rev.
, vol.89
, pp. 1102-1145
-
-
Hill, D.L.1
Wheeler, J.A.2
-
27
-
-
0028396865
-
Systematic analysis of local atomic structure combined with 3D computer graphics
-
Faken D., Jónsson H. Systematic analysis of local atomic structure combined with 3D computer graphics. Comput. Mater. Sci. 1994, 2:279-286.
-
(1994)
Comput. Mater. Sci.
, vol.2
, pp. 279-286
-
-
Faken, D.1
Jónsson, H.2
-
28
-
-
42449098605
-
Relaxation of caloric curves on complex potential energy surfaces
-
Calvo F., Wales D.J. Relaxation of caloric curves on complex potential energy surfaces. J. Chem. Phys. 2008, 128:154501.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 154501
-
-
Calvo, F.1
Wales, D.J.2
-
29
-
-
23844514371
-
Numerical simulations of the shape and "phase transitions" in finite systems
-
Calvo F., Labastie P. Numerical simulations of the shape and "phase transitions" in finite systems. Eur. J. Phys. 2005, 26:S23-S30.
-
(2005)
Eur. J. Phys.
, vol.26
-
-
Calvo, F.1
Labastie, P.2
-
30
-
-
26044474888
-
All-exchanges parallel tempering
-
Calvo F. All-exchanges parallel tempering. J. Chem. Phys. 2005, 123:124106.
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 124106
-
-
Calvo, F.1
-
31
-
-
0642311214
-
Path-integral centroid methods in quantum statistical mechanics and dynamics
-
Voth G.A. Path-integral centroid methods in quantum statistical mechanics and dynamics. Adv. Chem. Phys. 1996, 93:135-218.
-
(1996)
Adv. Chem. Phys.
, vol.93
, pp. 135-218
-
-
Voth, G.A.1
-
32
-
-
0033598367
-
Structural and electronic properties of Pt/Fe nanoclusters from EHT calculations
-
Fortunelli A., Velasco A.M. Structural and electronic properties of Pt/Fe nanoclusters from EHT calculations. J. Mol. Struct. 1999, 487:251-266.
-
(1999)
J. Mol. Struct.
, vol.487
, pp. 251-266
-
-
Fortunelli, A.1
Velasco, A.M.2
-
33
-
-
85010244223
-
Theoretical determination of the most stable structures of Ni(m)Ag(n) bimetallic nanoalloys
-
Molayem M., Grigoryan V.G., Spingborg M. Theoretical determination of the most stable structures of Ni(m)Ag(n) bimetallic nanoalloys. J. Phys. Chem. C 2011, 115:7179-7192.
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 7179-7192
-
-
Molayem, M.1
Grigoryan, V.G.2
Spingborg, M.3
-
34
-
-
19544386125
-
Magic polyicosahedral core-shell clusters
-
Rossi G., Rapallo A., Mottet C., Fortunelli A., Baletto F., Ferrando R. Magic polyicosahedral core-shell clusters. Phys. Rev. Lett. 2004, 93:105503.
-
(2004)
Phys. Rev. Lett.
, vol.93
, pp. 105503
-
-
Rossi, G.1
Rapallo, A.2
Mottet, C.3
Fortunelli, A.4
Baletto, F.5
Ferrando, R.6
-
35
-
-
27144555654
-
Mapping the magic numbers in binary Lennard-Jones clusters
-
Doye J.P.K., Meyer L. Mapping the magic numbers in binary Lennard-Jones clusters. Phys. Rev. Lett. 2005, 95:063401.
-
(2005)
Phys. Rev. Lett.
, vol.95
, pp. 063401
-
-
Doye, J.P.K.1
Meyer, L.2
-
36
-
-
84991328264
-
Global optimization of bimetallic cluster structures. I. Size-mismatched Ag-Cu, Ag-Ni, and Au-Cu systems
-
Rapallo A., Rossi G., Ferrando R., Fortunelli A., Curley B.C., Lloyd L.D., Tarbuck G.M., Johnston R.L. Global optimization of bimetallic cluster structures. I. Size-mismatched Ag-Cu, Ag-Ni, and Au-Cu systems. J. Chem. Phys. 2005, 122:194308.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 194308
-
-
Rapallo, A.1
Rossi, G.2
Ferrando, R.3
Fortunelli, A.4
Curley, B.C.5
Lloyd, L.D.6
Tarbuck, G.M.7
Johnston, R.L.8
-
37
-
-
29844435897
-
Melting-like transition in a ternary alkali nanoalloy: Li13Na30Cs12
-
Aguado A., López J.M. Melting-like transition in a ternary alkali nanoalloy: Li13Na30Cs12. J. Chem. Theory Comput. 2005, 1:299-306.
-
(2005)
J. Chem. Theory Comput.
, vol.1
, pp. 299-306
-
-
Aguado, A.1
López, J.M.2
-
39
-
-
85010244171
-
Structural and thermal behavior of compact core-shell nanoparticles: core instabilities and dynamic contributions to surface thermal stability
-
Aguado A., López J.M. Structural and thermal behavior of compact core-shell nanoparticles: core instabilities and dynamic contributions to surface thermal stability. Phys. Rev. B 2005, 72:205420.
-
(2005)
Phys. Rev. B
, vol.72
, pp. 205420
-
-
Aguado, A.1
López, J.M.2
-
40
-
-
77956441206
-
Structure determination in 55-atom Li-Na and Na-K nanoalloys
-
Aguado A., López J.M. Structure determination in 55-atom Li-Na and Na-K nanoalloys. J. Chem. Phys. 2010, 133:094302.
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 094302
-
-
Aguado, A.1
López, J.M.2
-
41
-
-
80054699884
-
Identifying structural and energetic trends in isovalent core-shell nanoalloys as a function of composition and size mismatch
-
Aguado A., López J.M. Identifying structural and energetic trends in isovalent core-shell nanoalloys as a function of composition and size mismatch. J. Chem. Phys. 2011, 135:134305.
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 134305
-
-
Aguado, A.1
López, J.M.2
-
42
-
-
78649551335
-
Free energy differences between Ag-Cu Nanophases with different chemical order
-
Delogu F. Free energy differences between Ag-Cu Nanophases with different chemical order. J. Phys. Chem. C 2010, 114:19946-19951.
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 19946-19951
-
-
Delogu, F.1
-
43
-
-
70449470750
-
n clusters using a combined empirical potential-density functional approach
-
n clusters using a combined empirical potential-density functional approach. Phys. Chem. Chem. Phys. 2009, 11:10340-10349.
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 10340-10349
-
-
Tran, D.T.1
Johnston, R.L.2
-
46
-
-
84923629322
-
Structural motifs, mixing, and segregation effects in 38-atom binary clusters
-
Paz-Borbón L.O., Johnston R.L., Barcaro G., Fortunelli A. Structural motifs, mixing, and segregation effects in 38-atom binary clusters. J. Chem. Phys. 2008, 128:134517.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 134517
-
-
Paz-Borbón, L.O.1
Johnston, R.L.2
Barcaro, G.3
Fortunelli, A.4
-
47
-
-
84991328264
-
Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems
-
Rossi G., Ferrando R., Rapallo A.R., Fortunelli A., Curley B.C., Lloyd L.D., Johnston R.L. Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems. J. Chem. Phys. 2005, 122:194309.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 194309
-
-
Rossi, G.1
Ferrando, R.2
Rapallo, A.R.3
Fortunelli, A.4
Curley, B.C.5
Lloyd, L.D.6
Johnston, R.L.7
-
48
-
-
85010244161
-
Structures of gas-phase Ag-Pd nanoclusters: a computational study
-
Negreiros F.R., Kuntova Z., Barcaro G., Rossi G., Ferrando R., Fortunelli A. Structures of gas-phase Ag-Pd nanoclusters: a computational study. J. Chem. Phys. 2010, 132:234703.
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 234703
-
-
Negreiros, F.R.1
Kuntova, Z.2
Barcaro, G.3
Rossi, G.4
Ferrando, R.5
Fortunelli, A.6
-
49
-
-
85013899080
-
Charge transfer driven surface segregation of gold atoms in 13-atom Au-Ag nanoalloys and its relevance to their structural, optical and electronic properties
-
Chen F., Johnston R.L. Charge transfer driven surface segregation of gold atoms in 13-atom Au-Ag nanoalloys and its relevance to their structural, optical and electronic properties. Acta Mater. 2008, 56:2374-2380.
-
(2008)
Acta Mater.
, vol.56
, pp. 2374-2380
-
-
Chen, F.1
Johnston, R.L.2
-
50
-
-
42549166200
-
Energetic, electronic, and thermal effects on structural properties of Ag-Au nanoalloys
-
Chen F., Johnston R.L. Energetic, electronic, and thermal effects on structural properties of Ag-Au nanoalloys. ACS Nano 2008, 2:165-175.
-
(2008)
ACS Nano
, vol.2
, pp. 165-175
-
-
Chen, F.1
Johnston, R.L.2
-
51
-
-
70349138360
-
Structural Insights into 19-Atom Pd/Pt nanoparticles: a computational perspective
-
Borbón-González D.J., Pacheco-Contreras R., Posada-Amarillas A., Schon J.C., Johnston R.L., Montejano-Carrizales J.M. Structural Insights into 19-Atom Pd/Pt nanoparticles: a computational perspective. J. Phys. Chem. C 2009, 113:15904-15908.
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 15904-15908
-
-
Borbón-González, D.J.1
Pacheco-Contreras, R.2
Posada-Amarillas, A.3
Schon, J.C.4
Johnston, R.L.5
Montejano-Carrizales, J.M.6
-
52
-
-
85013988987
-
Structural and electronic properties of PtPd and PtNi nanoalloys
-
Radillo-Díaz A., Coronado Y., Pérez L.A., Garzón I.L. Structural and electronic properties of PtPd and PtNi nanoalloys. Eur. Phys. J. D 2009, 52:127-130.
-
(2009)
Eur. Phys. J. D
, vol.52
, pp. 127-130
-
-
Radillo-Díaz, A.1
Coronado, Y.2
Pérez, L.A.3
Garzón, I.L.4
-
53
-
-
33847731810
-
A mixed structural motif in 34-atom Pd-Pt clusters
-
Paz-Borbón L.O., Johnston R.L., Barcaro G., Fortunelli A. A mixed structural motif in 34-atom Pd-Pt clusters. J. Phys. Chem. C 2007, 111:2936-2941.
-
(2007)
J. Phys. Chem. C
, vol.111
, pp. 2936-2941
-
-
Paz-Borbón, L.O.1
Johnston, R.L.2
Barcaro, G.3
Fortunelli, A.4
-
54
-
-
77954937790
-
Energetic and structural analysis of 102-Atom Pd-Pt nanoparticles: a composition-dependent study
-
Pacheco-Contreras R., Arteaga-Guerrero A., Borbón-González D.J., Posada-Amarillas A., Schon J.C., Johnston R.L. Energetic and structural analysis of 102-Atom Pd-Pt nanoparticles: a composition-dependent study. J. Comput. Theor. Nanosci. 2010, 7:199-204.
-
(2010)
J. Comput. Theor. Nanosci.
, vol.7
, pp. 199-204
-
-
Pacheco-Contreras, R.1
Arteaga-Guerrero, A.2
Borbón-González, D.J.3
Posada-Amarillas, A.4
Schon, J.C.5
Johnston, R.L.6
-
55
-
-
78049267359
-
m of low nuclearities (n+m≤14)
-
m of low nuclearities (n+m≤14). J. Phys. Chem. A 2010, 114:10345-10356.
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 10345-10356
-
-
Zanti, G.1
Peeters, D.2
-
56
-
-
77951970127
-
Stabilization of Au at edges of bimetallic PdAu nanocrystallites
-
Yudanov I.V., Neyman K.M. Stabilization of Au at edges of bimetallic PdAu nanocrystallites. Phys. Chem. Chem. Phys. 2010, 12:5094-5100.
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 5094-5100
-
-
Yudanov, I.V.1
Neyman, K.M.2
-
57
-
-
66149177954
-
Theoretical studies of palladium-gold nanoclusters: Pd-Au clusters with up to 50 atoms
-
Pittaway F., Paz-Borbón L.O., Johnston R.L., Arslan H., Ferrando R., Mottet C., Barcaro G., Fortunelli A. Theoretical studies of palladium-gold nanoclusters: Pd-Au clusters with up to 50 atoms. J. Phys. Chem. C 2009, 113:9141-9152.
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 9141-9152
-
-
Pittaway, F.1
Paz-Borbón, L.O.2
Johnston, R.L.3
Arslan, H.4
Ferrando, R.5
Mottet, C.6
Barcaro, G.7
Fortunelli, A.8
-
58
-
-
84882922820
-
-
Unpublished results
-
R. Ferrando. Unpublished results.
-
-
-
Ferrando, R.1
-
59
-
-
79954490696
-
Patchy multishell segregation in Pd-Pt alloy nanoparticles
-
Barcaro G., Fortunelli A., Polak M., Rubinovich L. Patchy multishell segregation in Pd-Pt alloy nanoparticles. Nano Lett. 2011, 11:1766-1769.
-
(2011)
Nano Lett.
, vol.11
, pp. 1766-1769
-
-
Barcaro, G.1
Fortunelli, A.2
Polak, M.3
Rubinovich, L.4
-
60
-
-
40849105407
-
Multiply twinned morphologies of FePt and CoPt nanoparticles
-
Gruner M.E., Rollmann G., Entel P., Farle M. Multiply twinned morphologies of FePt and CoPt nanoparticles. Phys. Rev. Lett. 2008, 100:087203.
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 087203
-
-
Gruner, M.E.1
Rollmann, G.2
Entel, P.3
Farle, M.4
-
61
-
-
77954745377
-
Surface energies of stoichiometric FePt and CoPt alloys and their implications for nanoparticle morphologies
-
Dannenberg A., Gruner M.E., Hucht A., Entel P. Surface energies of stoichiometric FePt and CoPt alloys and their implications for nanoparticle morphologies. Phys. Rev. B 2009, 80:245438.
-
(2009)
Phys. Rev. B
, vol.80
, pp. 245438
-
-
Dannenberg, A.1
Gruner, M.E.2
Hucht, A.3
Entel, P.4
-
62
-
-
13944267141
-
Surface reconstruction and decahedral structure of bimetallic nanoparticles
-
Rodríguez-López J.L., Montejano-Carrizales J.M., Pal U., Sánchez-Ramírez J.F., Troiani H.E., García D., Miki-Yoshida M., José-Yacamán M. Surface reconstruction and decahedral structure of bimetallic nanoparticles. Phys. Rev. Lett. 2004, 92:196102.
-
(2004)
Phys. Rev. Lett.
, vol.92
, pp. 196102
-
-
Rodríguez-López, J.L.1
Montejano-Carrizales, J.M.2
Pal, U.3
Sánchez-Ramírez, J.F.4
Troiani, H.E.5
García, D.6
Miki-Yoshida, M.7
José-Yacamán, M.8
-
63
-
-
77958028691
-
Size-dependent transition to high-symmetry chiral structures in AgCu, AgCo, AgNi, and AuNi nanoalloys
-
Bochicchio D., Ferrando R. Size-dependent transition to high-symmetry chiral structures in AgCu, AgCo, AgNi, and AuNi nanoalloys. Nano Lett. 2010, 10:4211-4216.
-
(2010)
Nano Lett.
, vol.10
, pp. 4211-4216
-
-
Bochicchio, D.1
Ferrando, R.2
-
64
-
-
85010244259
-
Generalizing segregation and chemical ordering in bimetallic nanoclusters through atomistic view points
-
161412(R)
-
Reyes-Nava J.A., Rodríguez-López J.L., Pal U. Generalizing segregation and chemical ordering in bimetallic nanoclusters through atomistic view points. Phys. Rev. B 2009, 80:161412(R).
-
(2009)
Phys. Rev. B
, vol.80
-
-
Reyes-Nava, J.A.1
Rodríguez-López, J.L.2
Pal, U.3
-
65
-
-
70349617687
-
Predicted trends of core-shell preferences for 132 late transition-metal binary-alloy nanoparticles
-
Wang L.-L., Johnson D.D. Predicted trends of core-shell preferences for 132 late transition-metal binary-alloy nanoparticles. J. Am. Chem. Soc. 2009, 131:14023-14029.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 14023-14029
-
-
Wang, L.-L.1
Johnson, D.D.2
-
66
-
-
85010244380
-
Site segregation in size-mismatched nanoalloys: application to Cu-Ag
-
Moreno V., Creuze J., Berthier F., Mottet C., Treglia G., Legrand B. Site segregation in size-mismatched nanoalloys: application to Cu-Ag. Surf. Sci. 2006, 600:5011-5020.
-
(2006)
Surf. Sci.
, vol.600
, pp. 5011-5020
-
-
Moreno, V.1
Creuze, J.2
Berthier, F.3
Mottet, C.4
Treglia, G.5
Legrand, B.6
-
67
-
-
0037154382
-
Theoretical study of Cu-Au nanoalloy clusters using a genetic algorithm
-
Darby S., Mortimer-Jones T.V., Johnston R.L., Roberts C. Theoretical study of Cu-Au nanoalloy clusters using a genetic algorithm. J. Chem. Phys. 2002, 116:1536-1550.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 1536-1550
-
-
Darby, S.1
Mortimer-Jones, T.V.2
Johnston, R.L.3
Roberts, C.4
-
68
-
-
70349436874
-
Structure, reactivity, and electronic properties of V-doped Co clusters
-
Datta S., Kabir M., Saha-Dasgupta T., Mookerjee A. Structure, reactivity, and electronic properties of V-doped Co clusters. Phys. Rev. B 2009, 80:085418.
-
(2009)
Phys. Rev. B
, vol.80
, pp. 085418
-
-
Datta, S.1
Kabir, M.2
Saha-Dasgupta, T.3
Mookerjee, A.4
-
69
-
-
52949110919
-
Substituting a copper atom modifies the melting of aluminum clusters
-
Cao B., Starace A.K., Neal C.M., Jarrold M.F., Núñez S., López J.M., Aguado A. Substituting a copper atom modifies the melting of aluminum clusters. J. Chem. Phys. 2008, 129:124709.
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 124709
-
-
Cao, B.1
Starace, A.K.2
Neal, C.M.3
Jarrold, M.F.4
Núñez, S.5
López, J.M.6
Aguado, A.7
-
70
-
-
54949100084
-
Correlation between the latent heats and cohesive energies of metal clusters
-
Starace A.K., Neal C.M., Cao B., Jarrold M.F., Aguado A., López J.M. Correlation between the latent heats and cohesive energies of metal clusters. J. Chem. Phys. 2008, 129:144702.
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 144702
-
-
Starace, A.K.1
Neal, C.M.2
Cao, B.3
Jarrold, M.F.4
Aguado, A.5
López, J.M.6
-
71
-
-
0345321791
-
Growth of three-shell onionlike bimetallic nanoparticles
-
Baletto F., Mottet C., Ferrando R. Growth of three-shell onionlike bimetallic nanoparticles. Phys. Rev. Lett. 2003, 90:135504.
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 135504
-
-
Baletto, F.1
Mottet, C.2
Ferrando, R.3
-
72
-
-
41549132090
-
Preferential segregation of Pd atoms in the Ag-Pd bimetallic cluster: density functional theory and molecular dynamics simulation
-
Kim H.Y., Kim H.G., Ryu J.H., Lee H.M. Preferential segregation of Pd atoms in the Ag-Pd bimetallic cluster: density functional theory and molecular dynamics simulation. Phys. Rev. B 2007, 75:212105.
-
(2007)
Phys. Rev. B
, vol.75
, pp. 212105
-
-
Kim, H.Y.1
Kim, H.G.2
Ryu, J.H.3
Lee, H.M.4
-
73
-
-
33646763481
-
Structure of 55-atom bimetallic clusters
-
Zhang M., Fournier R. Structure of 55-atom bimetallic clusters. J. Mol. Struct. 2005, 762:49-56.
-
(2005)
J. Mol. Struct.
, vol.762
, pp. 49-56
-
-
Zhang, M.1
Fournier, R.2
-
75
-
-
85010244292
-
Optimization of chemical ordering in AgAu nanoalloys
-
Cerbelaud M., Ferrando R., Barcaro G., Fortunelli A. Optimization of chemical ordering in AgAu nanoalloys. Phys. Chem. Chem. Phys. 2011, 13:10232-10240.
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 10232-10240
-
-
Cerbelaud, M.1
Ferrando, R.2
Barcaro, G.3
Fortunelli, A.4
-
76
-
-
85013897573
-
Dependence of the structures and chemical ordering of Pd-Pt nanoalloys on potential parameters
-
Paz-Borbón L.O., Abhishek G., Johnston R.L. Dependence of the structures and chemical ordering of Pd-Pt nanoalloys on potential parameters. J. Mater. Chem. 2008, 18:4154-4164.
-
(2008)
J. Mater. Chem.
, vol.18
, pp. 4154-4164
-
-
Paz-Borbón, L.O.1
Abhishek, G.2
Johnston, R.L.3
-
77
-
-
85013975669
-
Investigation of the structures and chemical ordering of small Pd-Au clusters as a function of composition and potential parameterisation
-
Ismail R., Johnston R.L. Investigation of the structures and chemical ordering of small Pd-Au clusters as a function of composition and potential parameterisation. Phys. Chem. Chem. Phys. 2010, 12:8607-8619.
-
(2010)
Phys. Chem. Chem. Phys.
, vol.12
, pp. 8607-8619
-
-
Ismail, R.1
Johnston, R.L.2
-
78
-
-
77955353965
-
Structures and chemical ordering of small Cu-Ag clusters
-
Núñez S., Johnston R.L. Structures and chemical ordering of small Cu-Ag clusters. J. Phys. Chem. C 2010, 114:13255-13266.
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 13255-13266
-
-
Núñez, S.1
Johnston, R.L.2
-
79
-
-
68349087003
-
Competition between mixing and segregation in bimetallic Ag(n)Rb(n) clusters (n=2-10)(1,2)
-
Fournier R., Zamiruddin S., Zhang M. Competition between mixing and segregation in bimetallic Ag(n)Rb(n) clusters (n=2-10)(1,2). Can. J. Chem. 2009, 87:1013-1021.
-
(2009)
Can. J. Chem.
, vol.87
, pp. 1013-1021
-
-
Fournier, R.1
Zamiruddin, S.2
Zhang, M.3
-
80
-
-
79955678104
-
N and NaN- clusters with up to 80 atoms
-
N and NaN- clusters with up to 80 atoms. J. Chem. Phys. 2011, 134:164304.
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 164304
-
-
Aguado, A.1
Kostko, O.2
-
81
-
-
80053908368
-
Stepwise melting in Na41+ : a first-principles critical analysis of available experimental results
-
Aguado A. Stepwise melting in Na41+ : a first-principles critical analysis of available experimental results. J. Phys. Chem. C 2011, 115:13180-13186.
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 13180-13186
-
-
Aguado, A.1
-
82
-
-
78149442619
-
Density-functional and global optimization study of copper-tin core-shell clusters
-
Fournier R. Density-functional and global optimization study of copper-tin core-shell clusters. Can. J. Chem. 2010, 88:1071-1078.
-
(2010)
Can. J. Chem.
, vol.88
, pp. 1071-1078
-
-
Fournier, R.1
-
84
-
-
85010244484
-
Quantum effects on the structure of pure and binary metallic nanoclusters
-
Ferrando R., Fortunelli A., Rossi G. Quantum effects on the structure of pure and binary metallic nanoclusters. Phys. Rev. B 2005, 72:085449.
-
(2005)
Phys. Rev. B
, vol.72
, pp. 085449
-
-
Ferrando, R.1
Fortunelli, A.2
Rossi, G.3
-
86
-
-
29844436809
-
Structural and thermodynamic properties of Ag-Co nanoclusters
-
Van Hoof T., Hou M. Structural and thermodynamic properties of Ag-Co nanoclusters. Phys. Rev. B 2005, 72:115434.
-
(2005)
Phys. Rev. B
, vol.72
, pp. 115434
-
-
Van Hoof, T.1
Hou, M.2
-
87
-
-
60449102075
-
Premelting and postmelting in clusters
-
Hock C., Bartels C., Strassburg S., Schmidt M., Haberland H., von Issendorff B., Aguado A. Premelting and postmelting in clusters. Phys. Rev. Lett. 2009, 102:043401.
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 043401
-
-
Hock, C.1
Bartels, C.2
Strassburg, S.3
Schmidt, M.4
Haberland, H.5
von Issendorff, B.6
Aguado, A.7
-
88
-
-
66049083032
-
Atomic layering and related postmelting effects in small liquid metal clusters
-
Núñez S., López J.M., Aguado A. Atomic layering and related postmelting effects in small liquid metal clusters. Phys. Rev. B 2009, 79:165429.
-
(2009)
Phys. Rev. B
, vol.79
, pp. 165429
-
-
Núñez, S.1
López, J.M.2
Aguado, A.3
-
89
-
-
77954081305
-
Surface segregation and structural features of bimetallic Au-Pt nanoparticles
-
Deng L., Hu W.Y., Deng H.Q., Xiao S.F. Surface segregation and structural features of bimetallic Au-Pt nanoparticles. J. Phys. Chem. C 2010, 114:11026-11032.
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 11026-11032
-
-
Deng, L.1
Hu, W.Y.2
Deng, H.Q.3
Xiao, S.F.4
-
90
-
-
79960407280
-
Au-Ag bimetallic nanoparticles: surface segregation and atomic-scale structure
-
Deng L., Hu W.Y., Deng H.Q., Xiao S.F., Tang J.F. Au-Ag bimetallic nanoparticles: surface segregation and atomic-scale structure. J. Phys. Chem. C 2011, 115:11355-11363.
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 11355-11363
-
-
Deng, L.1
Hu, W.Y.2
Deng, H.Q.3
Xiao, S.F.4
Tang, J.F.5
-
91
-
-
68249150914
-
Equilibrium ordering properties of Au-Pd alloys and nanoalloys
-
Atanasov I., Hou M. Equilibrium ordering properties of Au-Pd alloys and nanoalloys. Surf. Sci. 2009, 603:2639-2651.
-
(2009)
Surf. Sci.
, vol.603
, pp. 2639-2651
-
-
Atanasov, I.1
Hou, M.2
-
92
-
-
85013949935
-
Segregation, core alloying, and shape transitions in bimetallic nanoclusters: Monte Carlo simulations
-
121406(R)
-
Calvo F., Cottancin E., Broyer M. Segregation, core alloying, and shape transitions in bimetallic nanoclusters: Monte Carlo simulations. Phys. Rev. B 2008, 77:121406(R).
-
(2008)
Phys. Rev. B
, vol.77
-
-
Calvo, F.1
Cottancin, E.2
Broyer, M.3
-
93
-
-
70449378576
-
Exotic behavior of the outer shell of bimetallic nanoalloys
-
Delfour L., Creuze J., Legrand B. Exotic behavior of the outer shell of bimetallic nanoalloys. Phys. Rev. Lett. 2009, 103:205701.
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 205701
-
-
Delfour, L.1
Creuze, J.2
Legrand, B.3
-
94
-
-
70450232268
-
Size and shape effects on the order-disorder phase transition in CoPt nanoparticles
-
Alloyeau D., Ricolleau C., Mottet C., Oikawa T., Langlois C., Le Bouar Y., Braidy N., Loiseau A. Size and shape effects on the order-disorder phase transition in CoPt nanoparticles. Nat. Mater. 2009, 8:940-946.
-
(2009)
Nat. Mater.
, vol.8
, pp. 940-946
-
-
Alloyeau, D.1
Ricolleau, C.2
Mottet, C.3
Oikawa, T.4
Langlois, C.5
Le Bouar, Y.6
Braidy, N.7
Loiseau, A.8
-
95
-
-
78149236586
-
Probing nanoscale structural and order/disorder phase transitions of supported Co-Pt clusters under annealing
-
Andreazza P., Mottet C., Andreazza-Vignolle C., Penuelas J., Tolentino H.C.N., de Santis M., Felici R., Bouet N. Probing nanoscale structural and order/disorder phase transitions of supported Co-Pt clusters under annealing. Phys. Rev. B 2010, 82:155453.
-
(2010)
Phys. Rev. B
, vol.82
, pp. 155453
-
-
Andreazza, P.1
Mottet, C.2
Andreazza-Vignolle, C.3
Penuelas, J.4
Tolentino, H.C.N.5
de Santis, M.6
Felici, R.7
Bouet, N.8
-
96
-
-
79961243354
-
Order-disorder transition in Co-Pt nanoparticles: coexistence, transition states, and finite-size effects
-
Calvo F., Mottet C. Order-disorder transition in Co-Pt nanoparticles: coexistence, transition states, and finite-size effects. Phys. Rev. B 2011, 84:035409.
-
(2011)
Phys. Rev. B
, vol.84
, pp. 035409
-
-
Calvo, F.1
Mottet, C.2
-
97
-
-
79952635555
-
Thermodynamic stability of nanometre-sized Cu(3)Au systems
-
Delogu F. Thermodynamic stability of nanometre-sized Cu(3)Au systems. Nanotechnology 2011, 22:155704.
-
(2011)
Nanotechnology
, vol.22
, pp. 155704
-
-
Delogu, F.1
-
98
-
-
85010244328
-
Structures of AgPd nanoclusters adsorbed on MgO(100): a computational study
-
Negreiros F.R., Barcaro G., Kuntova Z., Rossi G., Ferrando R., Fortunelli A. Structures of AgPd nanoclusters adsorbed on MgO(100): a computational study. Surf. Sci. 2011, 605:483-488.
-
(2011)
Surf. Sci.
, vol.605
, pp. 483-488
-
-
Negreiros, F.R.1
Barcaro, G.2
Kuntova, Z.3
Rossi, G.4
Ferrando, R.5
Fortunelli, A.6
-
99
-
-
85013944524
-
Exotic supported CoPt nanostructures: from clusters to wires
-
Barcaro G., Ferrando R., Fortunelli A., Rossi G. Exotic supported CoPt nanostructures: from clusters to wires. J. Phys. Chem. Lett. 2010, 1:111-115.
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, pp. 111-115
-
-
Barcaro, G.1
Ferrando, R.2
Fortunelli, A.3
Rossi, G.4
-
100
-
-
80455174715
-
Influence of the environment on equilibrium properties of Au-Pd clusters
-
Cheng D., Atanasov I.S., Hou M. Influence of the environment on equilibrium properties of Au-Pd clusters. Eur. Phys. J. D 2011, 64:37-44.
-
(2011)
Eur. Phys. J. D
, vol.64
, pp. 37-44
-
-
Cheng, D.1
Atanasov, I.S.2
Hou, M.3
-
101
-
-
78649718615
-
The effect of CO and H chemisorption on the chemical ordering of bimetallic clusters
-
West P.S., Johnston R.L., Barcaro G., Fortunelli A. The effect of CO and H chemisorption on the chemical ordering of bimetallic clusters. J. Phys. Chem. C 2010, 114:19678-19686.
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 19678-19686
-
-
West, P.S.1
Johnston, R.L.2
Barcaro, G.3
Fortunelli, A.4
-
102
-
-
77955642198
-
Crystal field effects on the reactivity of aluminum-copper cluster anions
-
Roach P.J., Woodward W.H., Reber A.C., Khanna S.N., Castleman A.W. Crystal field effects on the reactivity of aluminum-copper cluster anions. Phys. Rev. B 2010, 81:195040.
-
(2010)
Phys. Rev. B
, vol.81
, pp. 195040
-
-
Roach, P.J.1
Woodward, W.H.2
Reber, A.C.3
Khanna, S.N.4
Castleman, A.W.5
-
103
-
-
79958222239
-
Catalytic activity of Pd/Cu random alloy nanoparticles for oxygen reduction
-
Tang W., Zhang L., Henkelman G. Catalytic activity of Pd/Cu random alloy nanoparticles for oxygen reduction. J. Phys. Chem. Lett. 2011, 2:1328-1331.
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 1328-1331
-
-
Tang, W.1
Zhang, L.2
Henkelman, G.3
-
104
-
-
77949575625
-
Photoelectron spectroscopy of cold aluminum cluster anions: comparison with density functional theory results
-
Lei M., von Issendorff B., Aguado A. Photoelectron spectroscopy of cold aluminum cluster anions: comparison with density functional theory results. J. Chem. Phys. 2010, 132:104303.
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 104303
-
-
Lei, M.1
von Issendorff, B.2
Aguado, A.3
-
105
-
-
79960021493
-
Hund's rule in superatoms with transition metal impurities
-
Medel V.M., Reveles J.U., Khanna S.N., Chauhan V., Sen P., Castleman A.W. Hund's rule in superatoms with transition metal impurities. Proc. Natl. Acad. Sci. USA 2011, 108:10062-10066.
-
(2011)
Proc. Natl. Acad. Sci. USA
, vol.108
, pp. 10062-10066
-
-
Medel, V.M.1
Reveles, J.U.2
Khanna, S.N.3
Chauhan, V.4
Sen, P.5
Castleman, A.W.6
-
106
-
-
80455178724
-
Structural and zero-point vibrational effects on the electric dipole moments and static dipole polarizabilities of sodium clusters
-
Aguado A., Vega A., Balbás L.C. Structural and zero-point vibrational effects on the electric dipole moments and static dipole polarizabilities of sodium clusters. Phys. Rev. B 2011, 84:165450.
-
(2011)
Phys. Rev. B
, vol.84
, pp. 165450
-
-
Aguado, A.1
Vega, A.2
Balbás, L.C.3
-
107
-
-
81355142091
-
GGA versus van der Waals density functional results for mixed gold/mercury molecules and pure Au and Hg cluster properties
-
Fernández E.M., Balbás L.C. GGA versus van der Waals density functional results for mixed gold/mercury molecules and pure Au and Hg cluster properties. Phys. Chem. Chem. Phys. 2011, 13:20863-20870.
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 20863-20870
-
-
Fernández, E.M.1
Balbás, L.C.2
|