Density functional study on structural and electronic properties of bimetallic gold-yttrium clusters: Comparison with pure gold and yttrium clusters

Chinese Physics B

Volumn 17, Issue 6, 2008, Pages 2110-2115

  Mao, Hua Ping ^a,b   Wang, Hong Yan ^b,c   Sheng, Yong ^b  

^a CHONGQING THREE GORGES UNIVERSITY   (China)

^b SICHUAN UNIVERSITY   (China)

^c UNIVERSITY OF GEORGIA   (United States)

Author keywords

Density functional theory; Equilibrium structure; Gold yttrium bimetallic cluster; HOMO LUMO gap

Indexed keywords

ELECTRONIC PROPERTIES; GOLD; GOLD COMPOUNDS; PROBABILITY DENSITY FUNCTION; STRUCTURAL PROPERTIES; YTTRIUM; YTTRIUM ALLOYS;

(PL) PROPERTIES; DENSITY-FUNCTIONAL (DF); DENSITY-FUNCTIONAL STUDIES; FIRST PRINCIPLES METHODS; GOLD CLUSTERS;

DENSITY FUNCTIONAL THEORY;

EID: 46749106673     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/17/6/028     Document Type: Article

References (19)

1. Fernndez E M, Soler J L, Garzn I L and Balbs L C 2004 Phys. Rev. B 70 165403
2. Li X B, Wang H Y, Tang Y J, Xu G L, Mao H P, Li C Y and Zhu Z H 2004 J. At. Mol. Phys. 121 388
3. Wang H Y, Li C Y, Tang Y J and Zhu Z H 2004 Chin. Phys. 13 677
4. Taylor K J, Pettiette-Hall C L, Cheshnovsky O and Smalley R E 1992 J. Chem. Phys. 96 3319
5. Ho J, Ervin K M and Lineberger W C 1990 J. Chem. Phys. 93 6987
6. Handschuh H, Gantefor G, Bechthold P S and Eberhardt W 1994 J. Chem. Phys. 100 7093
7. Balasubramanian K and Liao M Z 1987 J. Chem. Phys. 86 5587
8. Brave-Prez G, Garzn I L and Novaro O 1999 Chem. Phys. Lett. 313 655
9. Häkkinen H and Landman U 2000 Phys. Rev. B 62 R2287
10. Verhagen S, Smoes S and Drowart J 1966 J. Chem. Phys. 40 239
11. Knight L B, Woodward R W, Van Zee R J and Weltner W 1983 J. Chem. Phys. 79 5820
12. Bouwen W, Vanhoutte F, Despa F, Bouckaert S, Neukermans S, Kuhn L T, Weidele H, Lievens P and Silverans R E 1999 Chem. Phys. Lett. 314 227
13. Yuan D W, Wang Y and Zeng Z 2005 J. Chem. Phys. 122 114310
14. Koyasu K, Mitsui M, Nakajima A and Kaya K 2002 Chem. Phys. Lett. 358 224
15. Frisch M J, Trucks G W and Schlegel H B 1998 GAUSSIAN 98, Revision A.7 (Gaussian, Inc., Pittsburgh, PA) 1998
16. Becke A D 1993 J. Chem. Phys. 98 5648
17. Hay P J and Wadt W R 1985 J. Chem. Phys. 82 229
18. Mao H P, Wang H Y, Zhu Z H and Tan Y J 2006 Acta Phys. Sin. 55 4542 (in Chinese)
19. Dai D and Balasubramanian 1995 Chem. Phys. Lett. 238 203