參考文獻 |
1 A. Rapallo, G. Rossi, R. Ferrando, A. Fortunelli, B.C. Curley, L.D. Lloyd, G.M. Tarbuck and R.L. Johnston, J. Chem. Phys. 122, 194308 (2005).
2 G. Barcaro, A. Fortunelli, G. Rossi, F. Nita and R. Ferrando, J. Phys. Chem. B 110, 23197 (2006).
3 P.J. Hsu and S.K. Lai, J. Chem. Phys. 124, 044711 (2006). Also references cited therein.
4 D.C. Rodridues, , A. M. Nascimento, H. A. Duarte, J. C. Belchior, Chem. Phys. 349, 91 (2008).
5 X. Wu, W.S. Cai, X.G. Shao, J. Comput. Chem. 30, 1992 (2009).
6 D.T. Tran and R.L. Johnston, Phys. Chem. Chem. Phys. 11, 10340 (2009).
7 G. Rossi, A. Rapallo, C. Mottet, A. Fortunelli, F. Baletto and R. Ferrando, Phys. Rev. Lett. 93, 105503 (2004).
8 D. Bochicchio and R. Ferrando, Nano Lett. 10, 4211 (2010).
9 M. Pereiro, D. Baldomir and J.E. Arias, Phys. Rev. A 75, 063204 (2007).
10 B. Assadollahzadeh, P.R. Bunker and P. Schwerdtfeger, Chem. Phys. Lett. 451, 262 (2008); B. Assadollahzadeh and P. Schwerdtfeger, J. Chem. Phys. 131, 064306 (2009).
11 G. Guzman-Ramirez, F. Aguilera-Granja and J. Robes, Eur. Phys. J. D 57, 49 (2010).
12 D.E. Jiang and M. Walter, Phys. Rev. B 84, 193402 (2011).
13 I. L. Garzon, K. Michaelian, M. R. Beltran, A. Posada-Amarillas, P. Ordejon, E. Artacho, D. Sanchez-Portal, and J. M. Soler, Phys. Rev. Lett. 81, 1600 (1998); Eur. Phys. J. D 24, 105 (2003).
14 R.J. Magyar, V Mujica, M. Marquez and C. Gonzalez, Phys. Rev. B 75, 144421 (2007).
15 B.C. Curley, G. Rossi, R. Ferrando and R.L. Johnston, Eur. Phys. J. D 43, 53 (2007).
16 T.W. Tsung, P.J. Hsu and S.K. Lai, Phys. Rev. E, to be submitted (2012).
17 P.J. Ballester and W.G. Richards, J. Comput. Chem., 28, 1711 (2007).
18 A.M. Koster, P. Calaminici, M.E. Casida, V.D. Dominguez, R. Flores-Moreno, G. Geudt-oner, A. Goursot, T. Heine, A. Ipatov, F. Janetzko, J.M. del Campo, J.U. Reveles, A. Vela, B. Zuniga, D.R. Salahub, deMon2k version 3.0 (2010).
19 C.C. Lovallo, M. Klobukowski, Int. J. Quant. Chem. 90, 1099 (2002); C.C. Lovallo, M. Klobukowski, J. Comp. Chem. 24, 1009 (2003). Note that we use contracted Gaussian-type function sets with the third-order Douglas-Kroll approximation for scalar relativistic that incorporates the Darwin and mass velocity terms for Cu.
20 H. Mori, K Ueno-Noto, Y, Osanai, T. Noro, T. Fujiwara, M. Klobukowski, E. Miyoshi, Chem. Phys. Lett. 476, 317 (2009). Note that we use contracted Gaussian-type function sets with the third-order Douglas-Kroll approximation for relativistic effect [Y. Osanai, T. Noro, E. Miyoshi, M. Sekiya, T. Koga, J. Chem. Phys. 120, 6408 (2004)] for Au.
21 In the context of the auxiliary density functional theory to avoid the N4 scaling Coulomb repulsion energy, we used GEN-A2 auxiliary function set for all atom [P. Calaminici, F. Janetzko, A.M. Koster, R. Mejia-Olvera, B. Zuniga-Gutierrez, J. Chem. Phys. 126, 044108 (2007)].
22 J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); J.P. Perdew, K. Burke and Y. Wang, Phys. Rev. B 54, 16533 (1996).
23 K. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV (Van Nostrand, New York, 1979).
24 G.A. Bishea and M.D. Morse, J. Chem. Phys. 95, 5646 (1991).
25 R. Wesendrup, T. Hunt, and P. Schwerdtfeger, J. Chem. Phys. 112, 9356 (2000); J.J. Guo, C.F. Wei, J.X. Yang and D. Die, Chin. Phys. B 19,113601 (2010).
26 P.O. Lowdin, J. Chem. Phys. 18, 365 (1950).
27 R. P. Gupta, Phys. Rev. B 23, 6265 (1981).
28 F. Cleri and V. Rosato, Phys. Rev. B 48, 22 (1993).
29 We should emphasize that the high structural similarity for the majority of clusters between the PTMBHPGA and DFTM is merely a reliability check of the Gupta potential and does not, however, imply that the relaxed structures of AunCu38-n in DFTM are global minima at the high-level of all-electron DFT calculations. This issue on the use of empirical potential has been discussed also in recent communications for AgnCu40-n [2] and for silver-copper clusters of a much larger size having anti-Mackay icosahedra of 45, 127, 279, 521,..,atoms which correspond to compositions Ag32Cu13, Ag72Cu55, Ag132Cu147, Ag212Cu309,..,respectively [8]. The high-level DFT calculations, in principle, can be carried out for pure metallic clusters [10-12], but is nonetheless a formidable task when the same strategy is applied to BCs of the size considered here.
30 B.I. Dunlap, Phys. Rev. A 41, 5691 (1990).
31 R. Dupree and C.J. Ford, Phys. Rev. B 8, 1780 (1972).
32 F. Albert Cotton, Chemical Applications of Group Theory, 3rd ed., John Wiley & Sons, New York,1990.
33 The Amsterdam Density Functional (ADF) software is described in the web site: http://www.scm.com/Doc/Doc2010/Background/References/page4.html.
34 In the event that the point group theory can not identify the symmetry of the cluster structure, the ADF method would fail and we no longer be able to examine further the structure of the energy levels obtained in DFTM.
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