Comparative study on the geometric and energetic properties, absorption spectra, and polarizabilities of charged and neutral Cu@ Sin clusters (n=9-14)

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 79, Issue 3, 2009, Pages

  Lan, You Zhao ^a   Feng, Yun Long ^a  

^a ZHEJIANG NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ABSORPTION SPECTRA; ATOMS; BINDING SITES; COMPUTATIONAL GEOMETRY; DENSITY FUNCTIONAL THEORY; ELECTRON AFFINITY; IONIZATION POTENTIAL; LIGHT ABSORPTION; MULTIPHOTON PROCESSES; NUCLEAR ENERGY; POTENTIAL ENERGY; SPECTRUM ANALYSIS;

ADIABATIC ELECTRON AFFINITIES; ADIABATIC IONIZATION POTENTIALS; BLUE SHIFTS; CHARGE INFLUENCES; CHARGED CLUSTERS; COMPARATIVE STUDIES; DENSITY-FUNCTIONAL THEORIES; DYNAMIC POLARIZABILITIES; ENERGETIC PROPERTIES; IMAGINARY FREQUENCIES; OPTICAL FIELDS; PHOTON RESONANCES; POLARIZABILITIES; RELATIVE STABILITIES; RESONANT BEHAVIORS; SECOND-ORDER ENERGIES; SUM-OVER-STATES; TRANSITION STATE GEOMETRIES; VISIBLE RANGES;

BINDING ENERGY;

EID: 63549083876     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.79.033201     Document Type: Article

References (68)

1. K. M. Ho, A. A. Shvartsburg, B. Pan, Z. Y. Lu, C. Z. Wang, J. G. Wacker, J. L. Fye, and M. F. Jarrold, Nature (London) 392, 582 (1998). 10.1038/33369
2. S. Yoo and X. C. Zeng, J. Chem. Phys. 123, 164303 (2005). 10.1063/1.2043127
3. X. L. Zhu, X. C. Zeng, Y. A. Lei, and B. Pan, J. Chem. Phys. 120, 8985 (2004). 10.1063/1.1690755
4. S. Yoo and X. C. Zeng, J. Chem. Phys. 124, 054304 (2006). 10.1063/1.2165181
5. S. Yoo, N. Shao, C. Koehler, T. Fraunhaum, and Y. C. Zeng, J. Chem. Phys. 124, 164311 (2006). 10.1063/1.2191494
6. S. Yoo, N. Shao, and X. C. Zeng, J. Chem. Phys. 128, 104316 (2008). 10.1063/1.2841080
7. S. M. Beck, J. Chem. Phys. 87, 4233 (1987). 10.1063/1.452877
8. S. M. Beck, J. Chem. Phys. 90, 6306 (1989). 10.1063/1.456684
9. J. J. Scherer, J. B. Paul, C. P. Collier, and R. J. Saykally, J. Chem. Phys. 102, 5190 (1995). 10.1063/1.469244
10. H. Hiura, T. Miyazaki, and T. Kanayama, Phys. Rev. Lett. 86, 1733 (2001). 10.1103/PhysRevLett.86.1733
11. S. N. Khanna, B. K. Rao, and P. Jena, Phys. Rev. Lett. 89, 016803 (2002). 10.1103/PhysRevLett.89.016803
12. Q. Sun, Q. Wang, T. M. Briere, V. Kumar, Y. Kawazoe, and P. Jena, Phys. Rev. B 65, 235417 (2002). 10.1103/PhysRevB.65.235417
13. L. Ma, J. J. Zhao, J. G. Wang, Q. L. Lu, L. Z. Zhu, and G. H. Wang, Chem. Phys. Lett. 411, 279 (2005). 10.1016/j.cplett.2005.06.062
14. L. J. Guo, X. Liu, G. F. Zhao, and Y. H. Luo, J. Chem. Phys. 126, 234704 (2007). 10.1063/1.2743412
15. W. Zheng, J. M. Nilles, D. Radisic, and K. H. Bowen, J. Chem. Phys. 122, 071101 (2005). 10.1063/1.1851984
16. A. D. Zdetsis, Phys. Rev. B 75, 085409 (2007). 10.1103/PhysRevB.75.085409
17. N. Uchida, T. Miyazaki, and T. Kanayama, Phys. Rev. B 74, 205427 (2006). 10.1103/PhysRevB.74.205427
18. F. C. Chuang, Y. Y. Hsieh, C. C. Hsu, and M. A. Albao, J. Chem. Phys. 127, 144313 (2007). 10.1063/1.2775447
19. A. N. Andriotis, G. Mpourmpakis, G. E. Froudakis, and M. Menon, New. J. Phys. 4, 78 (2002). 10.1088/1367-2630/4/1/378
20. Q. Sun, Q. Wang, T. M. Briere, V. Kumar, Y. Kawazoe, and P. Jena, Phys. Rev. B 65, 235417 (2002). 10.1103/PhysRevB.65.235417
21. C. Y. Xiao, F. Hagelberg, and W. A. Lester, Phys. Rev. B 66, 075425 (2002), and references therein. 10.1103/PhysRevB.66.075425
22. C. Y. Xiao and F. Hagelberg, J. Mol. Struct.: THEOCHEM 529, 241 (2000). 10.1016/S0166-1280(00)00551-0
23. C. Y. Xiao, F. Hagelberg, I. Ovcharenko, and W. A. Lester, Jr., J. Mol. Struct.: THEOCHEM 549, 181 (2001). 10.1016/S0166-1280(01)00495-X
24. J. Lu and S. Nagase, Phys. Rev. Lett. 90, 115506 (2003). 10.1103/PhysRevLett.90.115506
25. G. Mpourmpakis, G. E. Froudakis, A. N. Andriotis, and M. Menon, Phys. Rev. B 68, 125407 (2003). 10.1103/PhysRevB.68.125407
26. P. Guo, Z. Y. Ren, F. Wang, J. Bian, J. G. Han, and G. H. Wang, J. Chem. Phys. 121, 12265 (2004). 10.1063/1.1809609
27. Y. Gao and X. C. Zeng, J. Chem. Phys. 123, 204325 (2005). 10.1063/1.2121568
28. H. Kawamura, V. Kumar, and Y. Kawazoe, Phys. Rev. B 71, 075423 (2005). 10.1103/PhysRevB.71.075423
29. L. Ma, J. J. Zhao, J. G. Wang, B. L. Wang, Q. L. Lu, and G. H. Wang, Phys. Rev. B 73, 125439 (2006). 10.1103/PhysRevB.73.125439
30. M. Menon, A. N. Andriotis, and G. Froudakis, Nano Lett. 2, 301 (2002). 10.1021/nl015695w
31. S. N. Khanna, B. K. Rao, P. Jena, and S. K. Nayak, Chem. Phys. Lett. 373, 433 (2003).
32. J. G. Han, Z. Y. Ren, and B. Z. Lu, J. Phys. Chem. A 108, 5100 (2004). 10.1021/jp031006o
33. V. Kumar, A. K. Singh, and Y. Kawazoe, Nano Lett. 4, 677 (2004). 10.1021/nl0498076
34. S. Mahtout and M. A. Belkhir, Phys. Lett. A 360, 384 (2006). 10.1016/j.physleta.2006.08.050
35. K. Koyasu, J. Atobe, M. Akutsu, M. Mitsui, and A. Nakajima, J. Phys. Chem. A 111, 42 (2007). 10.1021/jp066757f
36. J. G. Wang, J. J. Zhao, L. Ma, B. L. Wang, and G. H. Wang, Phys. Lett. A 367, 335 (2007). 10.1016/j.physleta.2007.01.093
37. V. Kumar, T. M. Briere, and Y. Kawazoe, Phys. Rev. B 68, 155412 (2003). 10.1103/PhysRevB.68.155412
38. L. J. Guo, G. F. Zhao, Y. Z. Gu, X. Liu, and Z. Zeng, Phys. Rev. B 77, 195417 (2008). 10.1103/PhysRevB.77.195417
39. T. Miyazaki, H. Hiura, and T. Kanayama, Phys. Rev. B 66, 121403 (R) (2002). 10.1103/PhysRevB.66.121403
40. V. Kumar, Comput. Mater. Sci. 30, 260 (2004). 10.1016/j.commatsci.2004. 03.012
41. O. Oña, V. E. Bazterraa, M. C. Caputo, M. B. Ferraro, P. Fuentealba, and J. C. Facelli, J. Mol. Struct.: THEOCHEM 681, 149 (2004). 10.1016/j.theochem.2004.04.060
42. D. Hossain, C. U. Pittman, Jr., and S. R. Gwaltney, Chem. Phys. Lett. 451, 93 (2008). 10.1016/j.cplett.2007.11.067
43. L. Z. Kong and J. R. Chelikowsky, Phys. Rev. B 77, 073401 (2008). 10.1103/PhysRevB.77.073401
44. Q. Peng and J. Shen, J. Chem. Phys. 128, 084711 (2008). 10.1063/1.2834691
45. V. Kumar and Y. Kawazoe, Phys. Rev. B 65, 073404 (2002). 10.1103/PhysRevB.65.073404
46. M. J. Frisch, GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford, CT, 2004.
47. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
48. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
49. B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989). 10.1016/0009-2614(89)87234-3
50. A. Dkhissi, Int. J. Quantum Chem. 108, 996 (2008). 10.1002/qua.21567
51. See EPAPS Document No. E-PLRAAN-79-048903 for the absorption spectra and dynamic polarizabilities of Cu@ Si n-, Cu@ Sin, Cu@ Si n+ (n=10-14) clusters, and the total energy, highest occupied and lowest unoccupied molecular orbital energy, energy gap, first five excitation energies, isotropy and anisotropy of static polarizabilities, and first three vibrational frequencies of the charged Cu@ Sin (n=9-14) clusters with and without symmetry constraints. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
52. S. I. Gorelsky, SWIZARD program, CCRI, University Of Ottawa, Ottawa, Canada, 2008 (http://www.sg-chem.net/).
53. Y. Z. Lan, Y. L. Feng, Y. H. Wen, and B. T. Teng, Chem. Phys. Lett. 461, 118 (2008). 10.1016/j.cplett.2008.07.006
54. Y. Z. Lan, Y. L. Feng, Y. H. Wen, and B. T. Teng, J. Mol. Struct.: THEOCHEM 854, 63 (2008). 10.1016/j.theochem.2007.12.029
55. G. Maroulis and C. Pouchan, Phys. Chem. Chem. Phys. 5, 1992 (2003). 10.1039/b301441j
56. I. Vasiliev, S. Ögüt, and J. R. Chelikowsky, Phys. Rev. B 60, R8477 (1999). 10.1103/PhysRevB.60.R8477
57. Y. Z. Lan, W. D. Cheng, D. S. Wu, X. D. Li, H. Zhang, and Y. J. Gong, Chem. Phys. Lett. 372, 645 (2003). 10.1016/S0009-2614(03)00473-1
58. K. D. Rinnen and M. L. Mandich, Phys. Rev. Lett. 69, 1823 (1992). 10.1103/PhysRevLett.69.1823
59. J. C. Idrobo, M. Yang, K. A. Jackson, and S. Ögüt, Phys. Rev. B 74, 153410 (2006). 10.1103/PhysRevB.74.153410
60. C. Pouchan, D. Bégué, and D. Y. Zhang, J. Chem. Phys. 121, 4628 (2004). 10.1063/1.1768166
61. I. Vasiliev, S. Ögüt, and J. R. Chelikowsky, Phys. Rev. Lett. 78, 4805 (1997). 10.1103/PhysRevLett.78.4805
62. V. E. Bazterra, M. C. Caputo, M. B. Ferraro, and P. Fuentealba, J. Chem. Phys. 117, 11158 (2002). 10.1063/1.1521761
63. G. Maroulis, D. Bégué, and C. Pouchan, J. Chem. Phys. 119, 794 (2003). 10.1063/1.1576210
64. K. Deng, J. L. Yang, and C. T. Chan, Phys. Rev. A 61, 025201 (2000). 10.1103/PhysRevA.61.025201
65. K. Jackson, M. Pederson, C. Z. Wang, and K. M. Ho, Phys. Rev. A 59, 3685 (1999). 10.1103/PhysRevA.59.3685
66. G. L. Gutsev, E. Johnson, M. D. Mochena, and C. W. Bauschlicher, Jr., J. Chem. Phys. 128, 144707 (2008). 10.1063/1.2884860
67. D. Y. Zhang, D. Bégué, and C. Pouchan, Chem. Phys. Lett. 398, 283 (2004). 10.1016/j.cplett.2004.09.080
68. R. W. Boyd, Nonlinear Optics (Academic, San Diego, CA, 2003), p. 158.