Al7Ag and Al7Au clusters with large highest occupied molecular orbital - Lowest unoccupied molecular orbital gap

Journal of Physical Chemistry A

Volumn 111, Issue 35, 2007, Pages 8659-8662

  Chen, Ming Xing ^a,b   Yan, X H ^a   Wei, S H ^c  

^a NANJING UNIVERSITY OF AERONAUTICS AND ASTRONAUTICS   (China)

^b XIANGTAN UNIVERSITY   (China)

^c NINGBO UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM COMPOUNDS; ELECTRON AFFINITY; ENERGY GAP; GROUND STATE; MOLECULAR STRUCTURE;

CANDIDATE STRUCTURES; UNOCCUPIED MOLECULAR ORBITAL GAP; VERTICAL ELECTRON AFFINITY;

MOLECULAR DYNAMICS;

EID: 34548822702     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp066782l     Document Type: Article

References (37)

1. Kawazoe, Y.; Kondow, T.; Ohno, K. Clusters and Nanomaterials: Theory and Experiment; Springer-Verlag: Heidelberg, Germany, 2002.
2. Gong, X. G.; Kumar, V. Phys. Rev. Lett. 1993, 70, 2078.
3. Kumar, V.; Sundararajan, V. Phys. Rev. B 1998, 57, 4939.
4. Kumar, V.; Bhattacharjee, S.; Kawazoe, Y. Phys. Rev. B 2000, 61, 8541.
5. Li, X.; Wang, L.-S. Phys. Rev. B 2002, 65, 153404.
6. Rao, B. K.; Jena, P. J. Chem. Phys. 2001, 115, 778.
7. Rao, B. K.; Khanna, S. N.; Jena, P. Phys. Rev. B 2000, 62, 4666.
8. Khanna, S. N.; Rao, B. K.; Jena, P. Phys. Rev. B 2002, 65, 125105.
9. Ashman, C.; Khanna, S. N.; Pederson, M. R. Phys. Rev. B 2002, 66, 193408.
10. Zope, R. R.; Baruah, T. Phys. Rev. A 2001, 64, 053202.
11. Thomas, O. C.; Zheng, W.-J.; Lippa, T. P.; Xu, S.-J.; Lyapustina, S. A.; Bowen, K. H., Jr. J. Chem. Phys. 2001, 114, 9895.
12. Kuznetsov, A. E.; Boldyrev, A. I.; Zhai, H.-J.; Li, X.; Wang, L.-S. J. Am. Chem. Soc. 2002, 124, 11791.
13. Thomas, O. C.; Zheng, W.; Bowen, K. H., Jr. J. Chem. Phys. 2001, 114, 5514.
14. Heinebrodt, M.; Malinowski, N.; Tast, F.; Branz, W.; Billas, I. M. L.; Martin, T. P. J. Chem. Phys. 1999, 110, 9915.
15. Rao, B. K.; Jena, P. J. Chem. Phys. 2000, 113, 1508.
16. Burkart, S.; Blessing, N.; Klipp, B.; Muller, J.; Gantefor, G.; Seifert, G. Chem. Phys. Lett. 1999, 301, 546.
17. Han, Y.-K.; Jung, J.; Kim, K. H. J. Chem. Phys. 2005, 122, 124319.
18. Kawamura, H.; Kumar, V.; Sun, Q.; Kawazoe, Y. Phys. Rev. B 2001, 65, 045406.
19. Han, Y.-K.; Jung, J. J. Chem. Phys. 2004, 121, 8500.
20. Ergeron, D. E.; Roach, P. J.; Castleman, A. W., Jr.; Jones, N. O.; Reveles, J. U.; Khanna, S. N. J. Am. Chem. Soc. 2005, 127, 16048.
21. Wei, S. H.; Huang, L.; Ji, M.; Gong, X. G. Chem. Phys. Lett. 2006, 420, 125.
22. Ashman, C.; Khanna, S. N.; Pederson, M. R. Chem. Phys. Lett. 2000, 324, 137.
23. Leskiw, B. D.; Castleman, A. W., Jr. Chem. Phys. Lett. 2000, 316, 31.
24. Zhao, J. J.; Liu, B. C.; Zhai, H. J.; Zhou, R. F.; Ni, G. Q.; Xu, Z. Z. Solid State Commun. 2002, 122, 543.
25. Li, S. F.; Gong, X. G. Phys. Rev. B 2004, 70, 075404.
26. Li, X.; Wang, L.-S. Eur. Phys. J. D 2005, 34, 9.
27. Wang, B.; Zhao, J.; Shi, D.; Chen, X.; Wang, G. Phys. Rev. A 2005, 72, 023204.
28. Averkiev, B. B.; Boldyrev, A. I.; Li, X.; Wang, L.-S. J. Chem. Phys. 2006, 125, 124305.
29. Sun, J.; Lu, W. C.; Wang, H.; Li, Z.-S.; Sun, C.-C. J. Phys. Chem. A 2006, 110, 2729.
30. 3 is a DFT-based package with atomic basis, distributed by Accelrys, Inc. as a part of Materials Studio, http://www.accelrys.com.
31. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
32. 6Au is 2.653 eV in our calculation, which is comparable with the value of 2.830 eV by experiment (ref 12).
33. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 786.
34. Becke, A. D. J. Chem. Phys. 1988, 88, 2547.
35. Nakajima, A.; Hoshino, K.; Naganuma, T.; Sone, Y.; Kaya, K. J. Chem. Phys. 1991, 95, 7061.
36. Li, X.; Wang, L.-S. Phys. Rev. Lett. 1998, 81, 1909.
37. Kumar, V. Phys. Rev. B 1998, 57, 8827.