Density-functional study of small and medium-sized Asn clusters up to n=28

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 11, 2006, Pages

  Zhao, Jijun ^a,b   Zhou, Xiaolan ^c   Chen, Xiaoshuang ^c   Wang, Jinlan ^d   Jellinek, Julius ^e  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^b WASHINGTON STATE UNIVERSITY   (United States)

^c SHANGHAI INSTITUTE OF TECHNICAL PHYSICS   (China)

^d SOUTHEAST UNIVERSITY   (China)

^e ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33645080204     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.115418     Document Type: Article

References (61)

1. C. T. Foxon and B. A. Joyee, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(75)90035-7 50, 434 (1975);
2. C. T. Foxon and B. A. Joyee, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(77)90273-4 64, 293 (1975).
3. C. Gaicia, C. Neri, and J. Massies, J. Cryst. Growth JCRGAE 0022-0248 10.1016/0022-0248(89)90169-3 98, 511 (1989).
4. Y. Fukunishi and H. Nakatsuji, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(93)91498-E 291, 271 (1993);
5. Y. Fukunishi and H. Nakatsuji, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(93)91498-E 291, 271 (1993);
6. Y. Fukunishi and H. Nakatsuji, Surf. Sci. SUSCAS 0039-6028 316, 168 (1994).
7. K. Shiraishi and T. Ito, Surf. Sci. SUSCAS 0039-6028 10.1016/0039- 6028(96)00198-7 357, 451 (1996).
8. Clusters of Atoms and Molecules I, edited by, H. Haberland, (Springer-Verlag, Berlin, 1995).
9. R. L. Johnston, Atomic and Molecular Clusters (Tylor & Francis, London, 2002).
10. Molecular Clusters of the Main Group Elements, edited by, M. Driess, and, H. Nöth, (Wiley-VCH, Weinheim, 2004).
11. J. Donohue, The Structures of the Elements (Wiley, New York, 1974).
12. S. L. Bennett, J. L. Margrave, J. L. Franklin, and J. E. Hunson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1679946 59, 5814 (1973).
13. Y. Morino, T. Ukaji, and T. Ito, Bull. Chem. Soc. Jpn. BCSJA8 0009-2673 39, 64 (1966).
14. S. B. Brumbach and G. M. Rosenblatt, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1677647 56, 3110 (1972).
15. Y. M. Bosworth, R. J. H. Clark, and D. M. Rippon, J. Mol. Spectrosc. JMOSA3 0022-2852 46, 20 (1973).
16. L. S. Wang, Y. T. Lee, D. A. Shirley, K. Balasubramanian, and P. Feng, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.459000 93, 6310 (1990).
17. L. S. Wang, B. Liu, Y. T. Lee, D. A. Shirley, E. Ghelichkhani, and E. R. Grant, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.459698 93, 6318 (1990).
18. L. S. Wang, B. Liu, Y. T. Lee, D. A. Shirley, E. Ghelichkhani, and E. R. Grant, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458975 93, 6327 (1990).
19. H. J. Zhai, L. S. Wang, A. E. Kuznetsov, and A. I. Boldyrev, J. Phys. Chem. A JPCAFH 1089-5639 106, 5600 (2002).
20. T. P. Lippa, S. J. Xu, S. A. Lyapustina, J. M. Nilles, and K. H. Bowen, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477771 109, 10727 (1998).
21. R. K. Yoo, B. Ruscic, and J. Berkowitz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462579 96, 6696 (1992).
22. J. A. Zimmerman, S. B. H. Bach, C. H. Watson, and J. R. Eyler, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100154a023 95, 98 (1991).
23. K. Balasubramanian, K. Sumathi, and D. Dai, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.460852 95, 3494 (1991).
24. U. Meier, S. D. Peyerimhoff, and F. Grein, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(91)87107-7 150, 331 (1991).
25. J. J. BelBruno, Heteroat. Chem. HETCE8 1042-7163 10.1002/hc.10127 14, 189 (2003).
26. Y. Zhao, W. Xu, Q. Li, Y. Xie, and H. F. Schaefer III, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20014 25, 907 (2004).
27. G. Igel-Mann, H. Stoll, and H. Preuss, Mol. Phys. MOPHAM 0026-8976 80, 325 (1993).
28. D. S. Warren, B. M. Gimarc, and M. Zhao, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic00082a015 33, 710 (1994).
29. P. Ballone and R. O. Jones, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.467213 100, 4941 (1994).
30. M. Shen and H. F. Schaefer III, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.467666 101, 2261 (1994).
31. T. Baruah, M. R. Pederson, R. R. Zope, and M. R. Beltran, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.02.063 387, 476 (2004).
32. M. J. Moses, J. C. Fettinger, and B. W. Eichhorn, Science SCIEAS 0036-8075 10.1126/science.1082342 300, 778 (2003).
33. T. Baruah, R. R. Zope, S. L. Richardson, and M. R. Pederson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.241404 68, 241404 (R) (2003).
34. J. J. Zhao and R. H. Xie, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.07.121 396, 161 (2004).
35. M. Haser, U. Schneider, and R. Ahlrichs, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00050a039 114, 9551 (1992).
36. M. Haser and O. Treutler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.468552 102, 3703 (1995).
37. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
38. DMOL is a density functional theory (DFT) package based atomic basis distributed by Accelrys. B. Delley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458452 92, 508 (1990).
39. F. H. Stillinger and T. A. Weber, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.31.5262 31, 5262 (1985).
40. D. M. Deaven and K. M. Ho, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.75.288 75, 288 (1995).
41. J. J. Zhao and R. H. Xie, J. Comput. Theor. Nanosci. JCTNAB 1546-1955 10.1166/jctn.2004.010 1, 117 (2004).
42. Y. H. Luo, J. J. Zhao, S. T. Qiu, and G. H. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.14903 59, 14903 (1999);
43. J. J. Zhao, Y. H. Luo, and G. H. Wang, Eur. Phys. J. D EPJDF6 1434-6060 10.1007/s100530170197 14, 309 (2001).
44. J. J. Zhao, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.64.043204 64, 043204 (2001);
45. J. L. Wang, G. H. Wang, and J. J. Zhao, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.205411 64, 205411 (2001);
46. J. L. Wang, G. H. Wang, and J. J. Zhao, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/13/33/101 13, L753 (2001);
47. J. L. Wang, G. H. Wang, and J. J. Zhao, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.035418 66, 035418 (2002);
48. J. L. Wang, G. H. Wang, and J. J. Zhao, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.68.013201 68, 013201 (2003);
49. B. L. Wang, X. S. Chen, G. B. Chen, G. H. Wang, and J. J. Zhao, Surf. Rev. Lett. SRLEFH 0218-625X 10.1142/S0218625X0400586X 11, 15 (2004);
50. S. Yoo, J. J. Zhao, J. L. Wang, and X. C. Zeng, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja046861f 126, 13845 (2004);
51. B. L. Wang, J. J. Zhao, X. S. Chen, D. N. Shi, and G. H. Wang, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.71.033201 71, 033201 (2005);
52. X. L. Zhou, J. J. Zhao, X. S. Chen, and W. Lu, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.72.053203 72, 053203 (2005).
53. R. O. Jones and D. Hohl, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458306 92, 6710 (1990);
54. R. O. Jones and G. Seifert, J. Chem. Phys. JCPSA6 0021-9606 92, 7564 (1992).
55. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure: Vol. IV; Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
56. T. K. Ha, O. Suleimenov, and M. T. Nguyen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)01271-3 315, 327 (1999);
57. F. J. Owens, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 623, 197 (2003).
58. G. Seifert, T. Heine, and P. W. Fowler, Eur. Phys. J. D EPJDF6 1434-6060 10.1007/s100530170125 16, 341 (2001).
59. J. G. Han and J. A. Morales, Chem. Phys. Lett. CHPLBC 0009-2614 396, 27 (2004).
60. L. Apker, E. Taft, and J. Dickey, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.76.270 76, 270 (1949).
61. Z. Q. Wang and D. Stroud, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.42.5353 42, 5353 (1990).