First-principle study of geometries, electronic structures and vibrational spectra of neutral and anionic onion-like [As@Ni12@As20]

Chinese Physics

Volumn 14, Issue 10, 2005, Pages 1974-1983

  Liu, Hai Tao ^a   Li, Jia Ming ^a,b,c  

^a TSINGHUA UNIVERSITY   (China)

^b SHANGHAI JIAO TONG UNIVERSITY   (China)

^c INSTITUTE OF PHYSICS   (China)

Author keywords

Clusters; Density functional theory; First principle calculation

Indexed keywords

ELECTRONIC STRUCTURE; GROUND STATE; INFRARED SPECTROSCOPY; NEGATIVE IONS; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY; SEMICONDUCTOR DEVICES; SEMICONDUCTOR QUANTUM DOTS;

CLUSTERS; FIRST-PRINCIPAL CALCULATIONS; JAHN-TELLER EFFECT;

ARSENIC COMPOUNDS;

EID: 25844513081     PISSN: 10091963     EISSN: None     Source Type: Journal    
DOI: 10.1088/1009-1963/14/10/010     Document Type: Article

References (60)

1. Kroto H W, Heath J R, O'Brien S C, Curl R F and Smalley R E 1985 Nature 318 162
2. Moses M J, Fettinger J C and Eichhorn B W 2003 Science 300 778
3. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
4. Perdew J P, Burke K and Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
5. Baruah T, Zope R R, Richardson S L and Pederson M R 2003 Phys. Rev. B 68 (Rapid Communications) 241404(R)
6. Baruah T, Zope R R, Richardson S L and Pederson M R 2004 J. Chem. Phys. 121 11007
7. Zhao J J and Xie R H 2004 Chem. Phys. Lett. 396 161
8. Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
9. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
10. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
11. Parr R G and Yang W 1989 Density-Functional Theory of Atoms and Molecules (New York: Oxford University Press)
12. Møller C and Plesset M S 1934 Phys. Rev. 46 618
13. Pople J A, Seeger R and Krishnan R 1977 Int. J. Quant. Chem. Symp. 11 149
14. Krishnan R, Schlegel H B and Pople J A 1980 J. Chem. Phys. 72 4654
15. Raghavachari K and Pople J A 1981 Int. J. Quant Chem. 20 167
16. Bartlett R B 1989 J. Phys. Chem. 93 1697
17. Lee T J and Scuseria G E, in S R Langhoff (ed.) 1995 Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy (Dordrecht: Kluwer) p47-108
18. Roos B O 1987 Adv. Chem. Phys. 69 399
19. Ruedenberg K, Cheung L M and Elbert S T 1979 Int. J. Quant. Chem. 16 1069
20. Roos B O and Taylor P R 1980 Chem. Phys. 48 157
21. Siegbahn P E M, Almlof J, Heiberg A and Roos B O 1981 J. Chem. Phys. 74 2384
22. Zheng HP and Hao J A 2005 Chin. Phys. 14 529
23. Tan M Q, Tao X M and Bao S N 2000 Chin. Phys. 9 55
24. Hafner J 2000 Acta Mater. 48 71
25. Becke A D 1993 J. Chem. Phys. 98 5648
26. Filatov M and Thiel W 1997 Mol. Phys. 91 847
27. Gaussian 03, Revision B.04, Frisch M J et al Gaussian, Inc., Pittsburgh PA, 2003
28. Hamprecht F A, Cohen A J, Tozer D J and Handy N C 1998 J. Chem. Phys. 109 6264
29. Boese A D, Doltsinis N L, Handy N C and Sprik M 2000 J. Chem. Phys. 112 1670
30. Boese A D and Handy N C 2001 J. Chem. Phys. 114 5497
31. Ernzerhof M and Scuseria G E 1999 J. Chem. Phys. 110 5029
32. Godbout N, Salahub D R, Andzelm J and Wimmer E 1992 Can. J. Chem. 70 560
33. Sosa C, Andzelm J, Elkin B C, Wimmer E, Dobbs K D and Dixon D A 1992 J. Phys. Chem. 96 6630
34. Schaefer A, Horn H and Ahlrichs R 1992 J. Chem. Phys. 97 2571
35. Schaefer A, Huber C and Ahlrichs R 1994 J. Chem. Phys. 100 5829
36. Pulay P 1982 J. Comput Chem. 3 556
37. Xu R Q, Su C R, Xie J K and Li J M 2002 Sci. China Ser. A 45 87
38. Johnson B G and Frisch M J 1994 J. Chem. Phys. 100 7429
39. Stratmann R E, Burant J C, Scuseria G E and Frisch M J 1997 J. Chem. Phys. 106 10175
40. Pulay P, Fogarasi G, Pang F and Boggs J E 1979 J. Am. Chem. Soc. 101 2550
41. Pulay P and Fogarasi G 1992 J. Chem. Phys. 96 2856
42. Fogarasi G, Zhou X, Taylor P and Pulay P 1992 J. Am. Chem. Soc. 114 8191
43. Peng C, Ayala P Y, Schlegel H B and Frisch M J 1996 J. Comp. Chem. 17 49
44. Ochterski J W Vibrational Analysis in Gaussian pi (technique notes of Gaussian Inc.)
45. Yamaguchi Y, Frisch M J, Gaw J, Schaefer H F III and Binkley J S 1986 J. Chem. Phys. 84 2262
46. Frisch M J, Yamaguchi Y, Gaw Y F, Schaefer H F III and Binkley J S 1986 J. Chem. Phys. 84 531
47. Seidl A, Görling A, Vogl P, Majewski J A and Levy M 1996 Phys. Rev. B 53 3764
48. Salzner U, Pickup P G, Poirier R A and Lagowshi J B 1998 J. Phys. Chem. A 102 2572
49. Salzner U, Lagowski J B, Pickup P G and Poirier R A 1997 J. Comp. Chem. 18 1943
50. Koch W and Holthausen M C 2001 A Chemist's Guide to Density Functional Theory (Weinheim: Wiley-VCH)
51. Hedin L 1965 Phys. Rev. 139 A796
52. Hedin L and Lundqvist S 1969 Solid State Physics, Advances in Research and Application, edited by F Seitz, D Turnbell, and H Ehrenreich (New York: Academic) Vol 23 p1.
53. Rohlfing M and Louie S G 1998 Phys. Rev. Lett. 80 3320
54. Anderson J B 1999 Rev. Comput. Chem. 13 132
55. Lester W A and Barett R N 1998 Encycl. Comput. Chem. 3 1735
56. Martin R M 2004 Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press) p304
57. Jahn H A and Teller E 1937 Proc. Roy. Soc. A 161 220
58. Herzberg G 1966 Molecular Spectra and Molecular Structure, III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (New York: Van Nostrand Reinhold)
59. Bersuker I B 2001 Chem. Rev. 101 1067
60. Wojciechowski P M, Zierkiewicz W, Michalska D and Hobza P 2003 J. Chem. Phys. 118 10900