A theoretical study of neutral and anionic Au5Al clusters

Journal of Molecular Structure: THEOCHEM

Volumn 895, Issue 1-3, 2009, Pages 92-95

  Zhao, Li Xia ^a   Cao, Ting Ting ^a   Feng, Xiao Juan ^a   Xiao Liang, ^a   Lei, Yong Min ^a   Luo, You Hua ^a  

^a EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Au5Al cluster; Density functional theory; Equilibrium geometric structures; NBO analysis

Indexed keywords

EID: 58249143073     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.10.032     Document Type: Article

References (43)

1. Schwerdtfeger P. Angew. Chem., Int. Ed. 43 (2003) 1892
2. Daniel M.C., and Astruc D. Chem. Rev. (Washington, DC) 104 (2004) 293
3. Pyykkö P. Angew. Chem., Int. Ed. 43 (2004) 4412
4. Pyykkö P. Inorg. Chim. Acta 358 (2005) 4113
5. Bulusu S., and Zeng X.C. J. Chem. Phys. 125 (2006) 154303
6. Xiao L., Tollberg B., Hu X., and Wang L. J. Chem. Phys. 124 (2006) 114309
7. Idrobo J.C., Walkosz W., Yip S.F., Öǧüt S., Wang J., and Jellinek J. Phys. Rev. B 76 (2007) 205422
8. Li X.B., Wang H.Y., Yang X.D., and Zhu Z.H. J. Chem. Phys. 126 (2007) 084505
9. Wilson N.T., and Johnston R.L. Eur. Phys. J. D 12 (2002) 161
10. Furche F., Ahlrich R., Weis P., Jacob C., Gilb S., Bienweiler T., and Kappes M. J. Chem. Phys. 117 (2002) 6982
11. Dietrich G., Krckeberg S., Lützenkirchen K., Schweikhard L., and Walther C. J. Chem. Phys. 112 (2000) 752
12. Rousseau R., and Marx D. J. Chem. Phys. 112 (2000) 761
13. Zhang Z., Berg A., Levanon H., Fessenden R., and Meisel W.D. J. Am. Chem. Soc. 125 (2003) 7959
14. Gilb S., Weis P., Furche F., Ahlrichs R., and Kappes M.M. J. Chem. Phys. 116 (2002) 4094
15. Wang J., Wang G., and Zhao J. Chem. Phys. Lett. 380 (2003) 716
16. Huber K.P., and Herzberg G. Constants of Diatomic Molecules (1979), Van Nostrand Reinhold, New York
17. Barnett R.N., Cleveland C.I., Häkkinen H., Luedtke W.D., Yamouleas C., and Landsman U. Eur. Phys. J. D 9 (1999) 95
18. Majumder C. Phys. Rev. B 75 (2007) 235409
19. Majumder C., and Kulshreshtha S.K. Phys. Rev. B 127 (2007) 214706
20. Koyasu K., Mitsui M., Nakajima A., and Kaya K. Chem. Phys. Lett. 358 (2002) 224
21. Häkkinen H., Abbet S., Sanchez A., Heiz U., and Landman U. Angew. Chem., Int. Ed. 42 (2003) 1297
22. Tanaka H., Neukermans S., Janssens E., Silverans R.E., and Lievens P. J. Am. Chem. Soc. 125 (2003) 2862
23. Wang S.Y., Yu J.Z., Mizuseki H., Sun Q., Wang C.Y., and Kawazoe Y. Phys. Rev. B 70 (2004) 165413
24. Torres M.B., Fernandez E.M., and Balbas L.C. Phys. Rev. B 71 (2005) 155412
25. Pyykkö P., and Runeberg N. Angew. Chem., Int. Ed. 41 (2002) 2174
26. Li X., Kiran B., Li J., Zhai H.J., and Wang L.S. Angew. Chem., Int. Ed. 41 (2002) 4786
27. Neukermans S., Janssens E., Tanaka H., Silverans R.E., and Lievens P. Phys. Rev. Lett. 90 (2003) 033401
28. Janssens E., Tanaka H., Neukermans S., Silverans R.E., and Lievens P. Phys. Rev. B 69 (2004) 085402
29. Gao Y., Bulusu S., and Zeng X.C. J. Am. Chem. Soc. 127 (2005) 15680
30. Janssens E., Neukermans S., Nguyen H.M.T., Nguyen M.T., and Lievens P. Phys. Rev. Lett. 94 (2005) 113401
31. Janssens E., Neukermans S., Wang X., Veldeman N., Silverans R.E., and Lievens P. Eur. Phys. J. D 34 (2005) 23
32. Li X., Kiran B., Cui L.F., and Wang L.S. Phys. Rev. Lett. 95 (2005) 253401
33. Yanu D.W., Wang Y., and Zeng Z. J. Chem. Phys. 122 (2005) 114310
34. Sahu B.R., Maofa G., and Kleinman L. Phys. Rev. B 67 (2003) 115420
35. Pyykkö P., and Zhao Y.F. Chem. Phys. Lett. 177 (1991) 103
36. Bouwen W., Vanhoutte F., Despa F., Bouckaert S., Neukermans S., Kuhn L.T., Weidele H., Lievens P., and Silverans R.E. Chem. Phys. Lett. 314 (1999) 227
37. Heinebrodt M., Malinowski N., Tast F., Branz W., Billas I.M.L., and Martin T.P. J. Chem. Phys. 110 (1999) 20
38. Majumder C., Kandalam A.K., and Jena P. Phys. Rev. B 74 (2006) 205437
39. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
40. Huber K.P., and Herzberg G. Molecular Spectra and Molecular Structure. Constants of Diatomic Molecules vol. IV (1979), Van Nostrand Reinhold, New York
41. Gingerich K.A., and Blue G.D. J. Chem. Phys. 59 (1973) 85
42. M.J. Frisch, G.M. Trucks, H.B. Schlegel, et al., Gaussian 03 (Revision C.02), Gaussian Inc., Pittsburgh, PA, 2003.
43. Reed A.E., Curtiss L.A., and Weinhold F. Chem. Rev. 88 (1988) 899