-
1
-
-
0036533496
-
Adsorption of atomic oxygen on Ag(0 0 1): A study based on density-functional theory
-
DOI 10.1016/S0039-6028(01)01959-8, PII S0039602801019598
-
G. Cipriani, D. Loffreda, A. Dal Corso, S. de Gironcoli, and S. Baroni, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01959-8 501, 182 (2002). (Pubitemid 34254693)
-
(2002)
Surface Science
, vol.501
, Issue.3
, pp. 182-190
-
-
Cipriani, G.1
Loffreda, D.2
Dal Corso, A.3
De Gironcoli, S.4
Baroni, S.5
-
2
-
-
1342275303
-
-
PLRBAQ 1098-0121 10.1103/PhysRevB.65.075407
-
W.-X. Li, C. Stampfl, and M. Scheffler, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.65.075407 65, 075407 (2002).
-
(2002)
Phys. Rev. B
, vol.65
, pp. 075407
-
-
Li, W.-X.1
Stampfl, C.2
Scheffler, M.3
-
3
-
-
31344478593
-
4 on oxygen-covered Ag(100)
-
DOI 10.1021/jp0535184
-
A. Kokalj, A. Dal Corso, S. de Gironcoli, and S. Baroni, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp0535184 110, 367 (2006). (Pubitemid 43136738)
-
(2006)
Journal of Physical Chemistry B
, vol.110
, Issue.1
, pp. 367-376
-
-
Kokalj, A.1
Corso, A.D.2
De Gironcoli, S.3
Baroni, S.4
-
4
-
-
55449129669
-
-
PLRBAQ 1098-0121 10.1103/PhysRevB.78.165419
-
P. Gava, A. Kokalj, S. de Gironcoli, and S. Baroni, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.78.165419 78, 165419 (2008).
-
(2008)
Phys. Rev. B
, vol.78
, pp. 165419
-
-
Gava, P.1
Kokalj, A.2
De Gironcoli, S.3
Baroni, S.4
-
5
-
-
68749095127
-
-
JPCBFK 1932-7447 10.1021/jp902273k
-
S. Peljhan and A. Kokalj, J. Phys. Chem. C JPCBFK 1932-7447 10.1021/jp902273k 113, 14363 (2009).
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 14363
-
-
Peljhan, S.1
Kokalj, A.2
-
6
-
-
0343997885
-
-
SUSCAS 0039-6028 10.1016/0039-6028(86)90192-5
-
S. Holmström, and S. Holloway, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(86)90192-5 173, L647 (1986).
-
(1986)
Surf. Sci.
, vol.173
, pp. 647
-
-
Holmström, S.1
Holloway, S.2
-
7
-
-
0000200486
-
-
PLRBAQ 1098-0121 10.1103/PhysRevB.7.3541
-
N. D. Lang and W. Kohn, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.7.3541 7, 3541 (1973).
-
(1973)
Phys. Rev. B
, vol.7
, pp. 3541
-
-
Lang, N.D.1
Kohn, W.2
-
8
-
-
62249214187
-
-
CHPLBC 0009-2614 10.1016/j.cplett.2009.02.037
-
D. Fernandez-Torre, O. Kupiainen, P. Pyykkö, and L. Halonen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2009.02.037 471, 239 (2009).
-
(2009)
Chem. Phys. Lett.
, vol.471
, pp. 239
-
-
Fernandez-Torre, D.1
Kupiainen, O.2
Pyykkö, P.3
Halonen, L.4
-
9
-
-
0000031353
-
-
JCPSA6 0021-9606 10.1063/1.468241
-
B. L. Maschhoff and J. P. Cowin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.468241 101, 8138 (1994).
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 8138
-
-
Maschhoff, B.L.1
Cowin, J.P.2
-
11
-
-
20544463457
-
-
PLRBAQ 1098-0121 10.1103/PhysRevB.41.7892
-
D. Vanderbilt, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.41.7892 41, 7892 (1990).
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892
-
-
Vanderbilt, D.1
-
12
-
-
79961196385
-
-
Ultrasoft pseudopotentials for H, C, N, and Cu were taken from the Quantum Espresso PseudoPotential Download Page:
-
Ultrasoft pseudopotentials for H, C, N, and Cu were taken from the Quantum Espresso PseudoPotential Download Page: http://www.quantum-espresso.org/ pseudo.php (files: H.pbe-rrkjus.UPF, C.pbe-rrkjus.UPF, N.pbe-rrkjus.UPF, and Cu.pbe-d-rrkjus.UPF).
-
-
-
-
13
-
-
70349568754
-
-
JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
-
P. Giannozzi, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
-
(2009)
J. Phys. Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
-
14
-
-
33847162757
-
-
University of Torino, Torino, Italy
-
R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. Bush, P. D'Arco, and M. Llunell, "Crystal06 Users Manual,"University of Torino, Torino, Italy (2006).
-
(2006)
Crystal06 Users Manual
-
-
Dovesi, R.1
Saunders, V.R.2
Roetti, C.3
Orlando, R.4
Zicovich-Wilson, C.M.5
Pascale, F.6
Civalleri, B.7
Doll, K.8
Harrison, N.M.9
Bush, I.10
D'Arco, P.11
Llunell, M.12
-
15
-
-
75749083809
-
-
Gaussian Inc., Wallingford, CT
-
M. J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox, "Gaussian 09 Revision A.1,"Gaussian Inc., Wallingford, CT (2009).
-
(2009)
Gaussian 09 Revision A.1
-
-
Frisch, M.J.1
G.W. Trucks2
H.B. Schlegel3
G.E. Scuseria4
M.A. Robb5
J.R. Cheeseman6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
G.A. Petersson10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
H.P. Hratchian14
A.F. Izmaylov15
Bloino, J.16
Zheng, G.17
J.L. Sonnenberg18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
J.A. Montgomery30
Jr.J.E. Peralta31
Ogliaro, F.32
Bearpark, M.33
J.J. Heyd34
Brothers, E.35
K.N. Kudin36
V.N. Staroverov37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
S.S. Iyengar43
Tomasi, J.44
Cossi, M.45
Rega, N.46
J.M. Millam47
Klene, M.48
J.E. Knox49
J.B. Cross50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
R.E. Stratmann55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
J.W. Ochterski60
R.L. Martin61
Morokuma, K.62
V.G. Zakrzewski63
G.A. Voth64
Salvador, P.65
J.J. Dannenberg66
Dapprich, S.67
A.D. Daniels68
Farkas69
J.B. Foresman70
J.V. Ortiz71
Cioslowski, J.72
D.J. Fox73
more..
-
16
-
-
0001048838
-
-
PLRBAQ 1098-0121 10.1103/PhysRevB.59.12301
-
L. Bengtsson, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.59.12301 59, 12301 (1999).
-
(1999)
Phys. Rev. B
, vol.59
, pp. 12301
-
-
Bengtsson, L.1
-
17
-
-
77956604310
-
-
LANGD5 0743-7463 10.1021/la1019789
-
A. Kokalj and S. Peljhan, Langmuir LANGD5 0743-7463 10.1021/la1019789 26, 14582 (2010).
-
(2010)
Langmuir
, vol.26
, pp. 14582
-
-
Kokalj, A.1
Peljhan, S.2
-
18
-
-
78649237279
-
-
JACSAT 0002-7863 10.1021/ja107704y
-
A. Kokalj, S. Peljhan, M. Finšgar, and I. Milošev, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja107704y 132, 16657 (2010).
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 16657
-
-
Kokalj, A.1
Peljhan, S.2
Finšgar, M.3
Milošev, I.4
-
19
-
-
33750559983
-
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
-
DOI 10.1002/jcc.20495
-
S. Grimme, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20495 27, 1787 (2006). (Pubitemid 44672561)
-
(2006)
Journal of Computational Chemistry
, vol.27
, Issue.15
, pp. 1787-1799
-
-
Grimme, S.1
-
20
-
-
78751569899
-
-
CRRSAA 0010-938X 10.1016/j.corsci.2010.11.016
-
N. Kovačević and A. Kokalj, Corros. Sci. CRRSAA 0010-938X 10.1016/j.corsci.2010.11.016 53, 909 (2011).
-
(2011)
Corros. Sci.
, vol.53
, pp. 909
-
-
Kovačević, N.1
Kokalj, A.2
-
21
-
-
26344478614
-
-
SUSCAS 0039-6028 10.1016/0039-6028(84)90394-7
-
B. Sexton and A. Hughes, Surf. Sci. SUSCAS 0039-6028 10.1016/0039- 6028(84)90394-7 140, 227 (1984).
-
(1984)
Surf. Sci.
, vol.140
, pp. 227
-
-
Sexton, B.1
Hughes, A.2
-
22
-
-
0000569761
-
-
JPCBFK 1520-6106 10.1021/jp980047v
-
D. J. Lavrich, S. M. Wetterer, S. L. Bernasek, and G. Scoles, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp980047v 102, 3456 (1998).
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3456
-
-
Lavrich, D.J.1
Wetterer, S.M.2
Bernasek, S.L.3
Scoles, G.4
-
23
-
-
0000250468
-
-
1520-6106 10.1021/jp982338+
-
S. M. Wetterer, D. J. Lavrich, T. Cummings, S. L. Bernasek, and G. Scoles, J. Phys. Chem. B 1520-6106 10.1021/jp982338+ 102, 9266 (1998).
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 9266
-
-
Wetterer, S.M.1
Lavrich, D.J.2
Cummings, T.3
Bernasek, S.L.4
Scoles, G.5
|