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Volumn 20, Issue 12, 2014, Pages

Structure, vibrational, and optical properties of platinum cluster: a density functional theory approach

Author keywords

Chemical reactivity; Density functional theory; Metal clusters; Optical property; Stability

Indexed keywords

PLATINUM;

EID: 84919912886     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2537-5     Document Type: Article
Times cited : (40)

References (59)
  • 1
    • 65549165053 scopus 로고    scopus 로고
    • 55 clusters supported on a surface
    • 55 clusters supported on a surface. Phys Rev B 79:125441–7
    • (2009) Phys Rev B , vol.79 , pp. 125441-125447
    • Sarkar, U.1    Blundell, S.2
  • 2
    • 0037051043 scopus 로고    scopus 로고
    • Clusters as new materials
    • COI: 1:CAS:528:DC%2BD38XhslyqtLs%3D
    • Eberhardt W (2002) Clusters as new materials. Surf Sci 500:242–270
    • (2002) Surf Sci , vol.500 , pp. 242-270
    • Eberhardt, W.1
  • 4
    • 0037436556 scopus 로고    scopus 로고
    • The impact of nanoscience on heterogeneous catalysis
    • COI: 1:CAS:528:DC%2BD3sXitVSjtLs%3D
    • Bell AT (2003) The impact of nanoscience on heterogeneous catalysis. Science 299:1688–1691
    • (2003) Science , vol.299 , pp. 1688-1691
    • Bell, A.T.1
  • 7
    • 76949085151 scopus 로고    scopus 로고
    • Pd–Pt random alloy nanocubes with tunable compositions and their enhanced electrocatalytic activities
    • COI: 1:CAS:528:DC%2BC3cXhvFyhu7w%3D
    • Yuan Q, Zhou Z, Zhuang J, Wang X (2010) Pd–Pt random alloy nanocubes with tunable compositions and their enhanced electrocatalytic activities. Chem Commun 46:1491–1493
    • (2010) Chem Commun , vol.46 , pp. 1491-1493
    • Yuan, Q.1    Zhou, Z.2    Zhuang, J.3    Wang, X.4
  • 8
    • 34248196976 scopus 로고    scopus 로고
    • Synthesis of tetrahexahedral platinum nanocrystals with high-index facets and high electro-oxidation activity
    • COI: 1:CAS:528:DC%2BD2sXkvVWrsLY%3D
    • Tian N, Zhou ZY, Sun SG, Ding Y, Wang ZL (2007) Synthesis of tetrahexahedral platinum nanocrystals with high-index facets and high electro-oxidation activity. Science 316:732–735
    • (2007) Science , vol.316 , pp. 732-735
    • Tian, N.1    Zhou, Z.Y.2    Sun, S.G.3    Ding, Y.4    Wang, Z.L.5
  • 9
    • 33846633795 scopus 로고    scopus 로고
    • Stabilization of platinum oxygen-reduction electrocatalysts using gold clusters
    • COI: 1:CAS:528:DC%2BD2sXivFKquw%3D%3D
    • Zhang J, Sasaki K, Sutter E, Adzic RR (2007) Stabilization of platinum oxygen-reduction electrocatalysts using gold clusters. Science 315:220–222
    • (2007) Science , vol.315 , pp. 220-222
    • Zhang, J.1    Sasaki, K.2    Sutter, E.3    Adzic, R.R.4
  • 10
    • 33744488309 scopus 로고    scopus 로고
    • Effect of particle size on the oxidizability of platinum clusters
    • COI: 1:CAS:528:DC%2BD28Xjt1Cnurk%3D
    • Xu Y, Shelton WA, Schneider WF (2006) Effect of particle size on the oxidizability of platinum clusters. J Phys Chem A 110:5839–5846
    • (2006) J Phys Chem A , vol.110 , pp. 5839-5846
    • Xu, Y.1    Shelton, W.A.2    Schneider, W.F.3
  • 11
    • 0001340767 scopus 로고
    • Correlation between hardness, polarizability, and size of atoms, molecules, and clusters
    • COI: 1:CAS:528:DyaK3sXit1Sisb4%3D
    • Ghanty TK, Ghosh SK (1993) Correlation between hardness, polarizability, and size of atoms, molecules, and clusters. J Phys Chem 97:4951–4953
    • (1993) J Phys Chem , vol.97 , pp. 4951-4953
    • Ghanty, T.K.1    Ghosh, S.K.2
  • 12
    • 84907576051 scopus 로고    scopus 로고
    • A density functional study of chemical, magnetic and thermodynamic properties of small palladium clusters
    • Bedamani N, Sarkar U (2014) A density functional study of chemical, magnetic and thermodynamic properties of small palladium clusters. Mol Simul 40:1255–1264
    • (2014) Mol Simul , vol.40 , pp. 1255-1264
    • Bedamani, N.1    Sarkar, U.2
  • 14
    • 0142057634 scopus 로고
    • Clusters of transition-metal atoms
    • COI: 1:CAS:528:DyaL28Xmtlamt7Y%3D
    • Morse MD (1986) Clusters of transition-metal atoms. Chem Rev 86:1049–1109
    • (1986) Chem Rev , vol.86 , pp. 1049-1109
    • Morse, M.D.1
  • 15
    • 0343301711 scopus 로고
    • Adsorbed states of CO on dispersed metals: a high-resolution solid-state NMR study
    • COI: 1:CAS:528:DyaL1MXhsVWqtb4%3D
    • Duncan TM, Zilm KW, Hamilton DA, Root TW (1989) Adsorbed states of CO on dispersed metals: a high-resolution solid-state NMR study. J Phys Chem 93:2583–2590
    • (1989) J Phys Chem , vol.93 , pp. 2583-2590
    • Duncan, T.M.1    Zilm, K.W.2    Hamilton, D.A.3    Root, T.W.4
  • 16
    • 4243133905 scopus 로고
    • Evidence for icosahedral shell structure in large magnesium clusters
    • COI: 1:CAS:528:DyaK3MXhsFSlur0%3D
    • Martin TP, Bergmann T, Golich G, Lange T (1991) Evidence for icosahedral shell structure in large magnesium clusters. Chem Phys Lett 176:343–347
    • (1991) Chem Phys Lett , vol.176 , pp. 343-347
    • Martin, T.P.1    Bergmann, T.2    Golich, G.3    Lange, T.4
  • 18
    • 0347291894 scopus 로고
    • Absolute hardness: companion parameter to absolute electronegativity
    • COI: 1:CAS:528:DyaL2cXht1yrtw%3D%3D
    • Parr RG, Pearson RG (1983) Absolute hardness: companion parameter to absolute electronegativity. J Am Chem Soc 105:7512–7516
    • (1983) J Am Chem Soc , vol.105 , pp. 7512-7516
    • Parr, R.G.1    Pearson, R.G.2
  • 19
    • 0040942563 scopus 로고    scopus 로고
    • Electrophilicity index
    • COI: 1:CAS:528:DyaK1MXhtFagt7o%3D
    • Parr RG, Lv S, Liu S (1999) Electrophilicity index. J Am Chem Soc 121:1922–1924
    • (1999) J Am Chem Soc , vol.121 , pp. 1922-1924
    • Parr, R.G.1    Lv, S.2    Liu, S.3
  • 20
    • 33745756260 scopus 로고    scopus 로고
    • Electrophilicity index
    • COI: 1:CAS:528:DC%2BD28XkvVGgtrc%3D
    • Chattaraj PK, Sarkar U, Roy DR (2006) Electrophilicity index. Chem Rev 106:2065–2091
    • (2006) Chem Rev , vol.106 , pp. 2065-2091
    • Chattaraj, P.K.1    Sarkar, U.2    Roy, D.R.3
  • 22
    • 0347008399 scopus 로고    scopus 로고
    • Popular electronic structure principles in a dynamical context
    • COI: 1:CAS:528:DyaK28XlsFCrt7c%3D
    • Chattaraj PK, Sengupta S (1996) Popular electronic structure principles in a dynamical context. J Phys Chem 100:16126–16130
    • (1996) J Phys Chem , vol.100 , pp. 16126-16130
    • Chattaraj, P.K.1    Sengupta, S.2
  • 23
    • 0030198257 scopus 로고    scopus 로고
    • A Density functional approach to hardness, polarizability, and valency of molecules in chemical reactions
    • COI: 1:CAS:528:DyaK28XjvFCisbs%3D
    • Ghanty TK, Ghosh SK (1996) A Density functional approach to hardness, polarizability, and valency of molecules in chemical reactions. J Phys Chem 100:12295–12298
    • (1996) J Phys Chem , vol.100 , pp. 12295-12298
    • Ghanty, T.K.1    Ghosh, S.K.2
  • 24
    • 0141937834 scopus 로고    scopus 로고
    • Variation of the electrophilicity index along the reaction path
    • COI: 1:CAS:528:DC%2BD3sXmsVemtbo%3D
    • Chamorro E, Chattaraj PK, Fuentealba P (2003) Variation of the electrophilicity index along the reaction path. J Phys Chem A 107:7068–7072
    • (2003) J Phys Chem A , vol.107 , pp. 7068-7072
    • Chamorro, E.1    Chattaraj, P.K.2    Fuentealba, P.3
  • 25
    • 20844452723 scopus 로고    scopus 로고
    • Variation of electrophilicity during molecular vibrations and internal rotations
    • COI: 1:CAS:528:DC%2BD2MXlsFamsLs%3D
    • Parthasarathi R, Elango M, Subramanian V (2005) Variation of electrophilicity during molecular vibrations and internal rotations. Theor Chem Accounts 113:257–266
    • (2005) Theor Chem Accounts , vol.113 , pp. 257-266
    • Parthasarathi, R.1    Elango, M.2    Subramanian, V.3
  • 26
    • 84874608563 scopus 로고    scopus 로고
    • On the validity of the maximum hardness principle and the minimum electrophilicity principle during chemical reactions
    • COI: 1:CAS:528:DC%2BC3sXhvVCjurg%3D
    • Pan S, Sola M, Chattaraj PK (2013) On the validity of the maximum hardness principle and the minimum electrophilicity principle during chemical reactions. J Phys Chem 117:1843–1852
    • (2013) J Phys Chem , vol.117 , pp. 1843-1852
    • Pan, S.1    Sola, M.2    Chattaraj, P.K.3
  • 27
    • 27744594322 scopus 로고    scopus 로고
    • Ab initio studies on the polarizability of lithium clusters: some unusual results
    • COI: 1:CAS:528:DC%2BD2MXhtVOlu7vE
    • Chandrakumar KRS, Ghanty TK, Ghosh SK (2005) Ab initio studies on the polarizability of lithium clusters: some unusual results. Int J Quantum Chem 105:166–173
    • (2005) Int J Quantum Chem , vol.105 , pp. 166-173
    • Chandrakumar, K.R.S.1    Ghanty, T.K.2    Ghosh, S.K.3
  • 28
    • 0037103721 scopus 로고    scopus 로고
    • Characterization of copper clusters through the use of density functional theory reactivity descriptors
    • COI: 1:CAS:528:DC%2BD38XlvVaqu7g%3D
    • Jaque P, Toro-Labbé A (2002) Characterization of copper clusters through the use of density functional theory reactivity descriptors. J Chem Phys 117:3208–3218
    • (2002) J Chem Phys , vol.117 , pp. 3208-3218
    • Jaque, P.1    Toro-Labbé, A.2
  • 29
    • 33846386097 scopus 로고    scopus 로고
    • Comparison of the utility of the shape function and electron density for predicting periodic properties: atomic ionization potentials
    • Ayers PW, Proft FD, Geerlings P (2007) Comparison of the utility of the shape function and electron density for predicting periodic properties: atomic ionization potentials. Phys Rev A 75:012508–8
    • (2007) Phys Rev A , vol.75 , pp. 012508
    • Ayers, P.W.1    Proft, F.D.2    Geerlings, P.3
  • 30
    • 0034620741 scopus 로고    scopus 로고
    • Variational principles for describing chemical reactions: the Fukui function and chemical hardness revisited
    • COI: 1:CAS:528:DC%2BD3cXht1aitbw%3D
    • Ayers PW, Parr RG (2000) Variational principles for describing chemical reactions: the Fukui function and chemical hardness revisited. J Am Chem Soc 122:2010–2018
    • (2000) J Am Chem Soc , vol.122 , pp. 2010-2018
    • Ayers, P.W.1    Parr, R.G.2
  • 31
    • 33646377424 scopus 로고    scopus 로고
    • Validity of the minimum polarizability principle in molecular vibrations and internal rotations: an ab initio SCF study
    • COI: 1:CAS:528:DC%2BD28Xit1Oksbk%3D
    • Poater A, Duran M, Jaque P, Toro-Labbe A, Sola M (2006) Validity of the minimum polarizability principle in molecular vibrations and internal rotations: an ab initio SCF study. J Phys Chem B 110:6526–6536
    • (2006) J Phys Chem B , vol.110 , pp. 6526-6536
    • Poater, A.1    Duran, M.2    Jaque, P.3    Toro-Labbe, A.4    Sola, M.5
  • 32
    • 77951944573 scopus 로고    scopus 로고
    • The UV absorption of nucleobases: semi-classical ab initio simulations
    • COI: 1:CAS:528:DC%2BC3cXls1Wlt7o%3D
    • Barbatti M, Aquino AJA, Liscka H (2010) The UV absorption of nucleobases: semi-classical ab initio simulations. Phys Chem Chem Phys 12:4959–4967
    • (2010) Phys Chem Chem Phys , vol.12 , pp. 4959-4967
    • Barbatti, M.1    Aquino, A.J.A.2    Liscka, H.3
  • 35
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • COI: 1:CAS:528:DyaK3sXisVWgtrw%3D
    • Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648–5652
    • (1993) J Chem Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 36
    • 0345491105 scopus 로고
    • Development of the Colic-Salvetti correlation-energy formula into a functional of the electron density
    • COI: 1:CAS:528:DyaL1cXktFWrtbw%3D
    • Lee C, Yang W, Parr RG (1988) Development of the Colic-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785–789
    • (1988) Phys Rev B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 37
    • 33645898818 scopus 로고
    • Accurate and simple analytic representation of the electron-gas correlation energy
    • Perdew JJ, Yang W (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45:13244–13249
    • (1992) Phys Rev B , vol.45 , pp. 13244-13249
    • Perdew, J.J.1    Yang, W.2
  • 38
    • 33745770836 scopus 로고
    • Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
    • COI: 1:CAS:528:DyaL2MXhtlyju70%3D
    • Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. J Chem Phys 82:270–283
    • (1985) J Chem Phys , vol.82 , pp. 270-283
    • Hay, P.J.1    Wadt, W.R.2
  • 39
    • 0006073669 scopus 로고
    • Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
    • COI: 1:CAS:528:DyaL2MXht1SjtLk%3D
    • Wadt WR, Hay PJ (1985) Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi. J Chem Phys 82:284–298
    • (1985) J Chem Phys , vol.82 , pp. 284-298
    • Wadt, W.R.1    Hay, P.J.2
  • 40
    • 27344448074 scopus 로고
    • Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
    • COI: 1:CAS:528:DyaL2MXht1SjtLY%3D
    • Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals. J Chem Phys 82:299–310
    • (1985) J Chem Phys , vol.82 , pp. 299-310
    • Hay, P.J.1    Wadt, W.R.2
  • 41
    • 34447622847 scopus 로고    scopus 로고
    • The on-the-fly surface-hopping program system NEWTON-X: application to ab initio simulation of the nonadiabatic photodynamics of benchmark
    • COI: 1:CAS:528:DC%2BD2sXot1Gnsbs%3D
    • Barbatti M, Granucci G, Persico M, Ruckenbauer M, Vazdar M, Eckert-Maksić M, Lischka H (2007) The on-the-fly surface-hopping program system NEWTON-X: application to ab initio simulation of the nonadiabatic photodynamics of benchmark. J Photochem Photobiol A 190:228–240
    • (2007) J Photochem Photobiol A , vol.190 , pp. 228-240
    • Barbatti, M.1    Granucci, G.2    Persico, M.3    Ruckenbauer, M.4    Vazdar, M.5    Eckert-Maksić, M.6    Lischka, H.7
  • 44
    • 0033572469 scopus 로고    scopus 로고
    • q (n = 1–4, q = 0,±1)
    • COI: 1:CAS:528:DC%2BD3cXntlahtg%3D%3D
    • q (n = 1–4, q = 0,±1). J Mol Struct THEOCHEM 493:233–240
    • (1999) J Mol Struct THEOCHEM , vol.493 , pp. 233-240
    • Fortunelli, A.1
  • 47
    • 43949093830 scopus 로고    scopus 로고
    • Evolution of atomic and electronic structure of Pt clusters: planar, layered, pyramidal, cage cubic, and octahedral growth
    • Kumar V, Kawazoe Y (2008) Evolution of atomic and electronic structure of Pt clusters: planar, layered, pyramidal, cage cubic, and octahedral growth. Phys Rev B 77:205418–10
    • (2008) Phys Rev B , vol.77 , pp. 205410-205418
    • Kumar, V.1    Kawazoe, Y.2
  • 49
    • 36449008966 scopus 로고
    • The electron affinity of platinum
    • COI: 1:CAS:528:DyaK3sXit1Siur8%3D
    • Gibson ND, Davies BJ, Larson DJ (1993) The electron affinity of platinum. J Chem Phys 98:5104–5105
    • (1993) J Chem Phys , vol.98 , pp. 5104-5105
    • Gibson, N.D.1    Davies, B.J.2    Larson, D.J.3
  • 50
    • 36449005264 scopus 로고    scopus 로고
    • 2. J Chem Phys 99:8542–8551
    • 2. J Chem Phys 99:8542–8551
  • 51
    • 0005468938 scopus 로고    scopus 로고
    • 3. J Chem Phys 89:4514–4521
    • 3. J Chem Phys 89:4514–4521
  • 52
    • 0042954057 scopus 로고    scopus 로고
    • Femtosecond multi-photon photoemission of small transition metal cluster anions
    • COI: 1:CAS:528:DC%2BD3cXnsF2m
    • Pontius N, Bechthold PS, Neeb M, Eberhardt W (2000) Femtosecond multi-photon photoemission of small transition metal cluster anions. J Electron Spectrosc Relat Phenom 106:107–116
    • (2000) J Electron Spectrosc Relat Phenom , vol.106 , pp. 107-116
    • Pontius, N.1    Bechthold, P.S.2    Neeb, M.3    Eberhardt, W.4
  • 53
    • 0037437949 scopus 로고    scopus 로고
    • Work functions, ionization potentials, and in between: scaling relations based on the image-charge model
    • Wong K, Vongehr S, Kresin VV (2003) Work functions, ionization potentials, and in between: scaling relations based on the image-charge model. Phys Rev B 67:035406–9
    • (2003) Phys Rev B , vol.67 , pp. 035406-35409
    • Wong, K.1    Vongehr, S.2    Kresin, V.V.3
  • 54
    • 0003240052 scopus 로고
    • Work function of Pt(111)
    • COI: 1:CAS:528:DyaL1MXht1Kqs70%3D
    • Derry GN, Ji-Zhong Z (1989) Work function of Pt(111). Phys Rev B 39:1940–1941
    • (1989) Phys Rev B , vol.39 , pp. 1940-1941
    • Derry, G.N.1    Ji-Zhong, Z.2
  • 56
    • 80052097823 scopus 로고    scopus 로고
    • On the optical, electronic, and structural properties of zinc sulfide nanoclusters
    • COI: 1:CAS:528:DC%2BC3MXhtVKksb%2FI
    • Mohajeri A, Alipour M (2011) On the optical, electronic, and structural properties of zinc sulfide nanoclusters. Int J Quantum Chem 111:3841–3850
    • (2011) Int J Quantum Chem , vol.111 , pp. 3841-3850
    • Mohajeri, A.1    Alipour, M.2
  • 59
    • 33845550837 scopus 로고
    • Chains of trans-edge-sharing molybdenum octahedra: metal-metal bonding in extended systems
    • COI: 1:CAS:528:DyaL3sXitVCksbo%3D
    • Hughbanks T, Hoffmann R (1983) Chains of trans-edge-sharing molybdenum octahedra: metal-metal bonding in extended systems. J Am Chem Soc 105:3528–3537
    • (1983) J Am Chem Soc , vol.105 , pp. 3528-3537
    • Hughbanks, T.1    Hoffmann, R.2


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