Structural evolution and electronic properties of medium-sized gallium clusters from ab initio genetic algorithm search

Journal of Nanoscience and Nanotechnology

Volumn 12, Issue 1, 2012, Pages 132-137

  Sai, Linwei ^a   Zhao, Jijun ^a   Huang, Xiaoming ^a   Wang, Jun ^a  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Cluster; Electronic state; Gallium; Structure

Indexed keywords

AB INITIO; BOND ANGLE; CLUSTER; CORE SHELL STRUCTURE; GROUND-STATE STRUCTURES; GROWTH PATTERNS; HIGH STABILITY; HOMO-LUMO GAPS; NEUTRAL GALLIUM CLUSTERS; POINT GROUP SYMMETRY; SIZE RANGES; STRUCTURAL EVOLUTION;

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STATES; GALLIUM; GENETIC ALGORITHMS; STRUCTURE (COMPOSITION);

GALLIUM ALLOYS;

GALLIUM; NANOMATERIAL;

ARTICLE; BIOLOGICAL MODEL; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CRYSTALLIZATION; ELECTRIC CONDUCTIVITY; METHODOLOGY; PARTICLE SIZE; ULTRASTRUCTURE;

COMPUTER SIMULATION; CRYSTALLIZATION; ELECTRIC CONDUCTIVITY; GALLIUM; MODELS, CHEMICAL; MODELS, GENETIC; MODELS, MOLECULAR; NANOSTRUCTURES; PARTICLE SIZE;

EID: 84861171775     PISSN: 15334880     EISSN: 15334899     Source Type: Journal    
DOI: 10.1166/jnn.2012.5126     Document Type: Conference Paper

References (36)

1. J. Donohue, The Structures of the Elements, Wiley, New York (1974).
2. D. J. Stroud and M. J. Stott, J. Phys. F 5, 1667 (1975).
3. D. A. Young, Phase Diagrams of the Elements, University of California Press, Berkeley (1991).
4. X. G. Gong, G. L. Chiarotti, M. Parrinello, and E. Tosatti, Phys. Rev. B 43, 14277 (1991).
5. M. Bernasconi, G. L. Chiarotti, and E. Tosatti, Phys. Rev. B 52, 9988 (1995).
6. F. W. Froben, W. Schulze, and U. Kloss, Chem. Phys. Lett. 99, 500 (1983).
7. X. Tan and P. J. Dagdigian, J. Phys. Chem. A 107, 2642 (2003).
8. G. M. Greetham and A. M. Ellis, J. Mol. Spectro. 222, 273 (2003).
9. H. J. Himmel and B. Gaertner, Chem. Eur. J. 10, 5936 (2004).
10. J. A. Howard, H. A. Joly, and B. Mile, J. Chem. Phys. 100, 3369 (1994).
11. M. Pellarin, B. Baguenard, C. Bordas, M. Broyer, J. Lermé, and J. L. Vialle, Phys. Rev. B 48, 17645 (1993).
12. C. Y. Cha, G. Ganteför, and W. Eberhardt, J. Chem. Phys. 100, 995 (1994).
13. E. Cottancin, M. Pellarin, J. Lermé, B. Baguenard, B. Palpant, J. L. Vialle, and M. Broyer, J. Chem. Phys. 107, 757 (1997).
14. G. A. Breaux, R. C. Benirschke, T. Sugai, B. S. Kinnear, and M. F. Jarrold, Phys. Rev. Lett. 91, 215508 (2003).
15. G. A. Breaux, D. A. Hillman, C. M. Neal, R. C. Benirschke, and M. F. Jarrold, J. Am. Chem. Soc. 126, 8628 (2004).
16. G. A. Breaux, B. Cao, and M. F. Jarrold, J. Phys. Chem. B 109, 16575 (2005).
17. S. Krishnamurty, S. Chacko, D. G. Kanhere, G. A. Breaux, C. M. Neal, and M. F. Jarrold, Phys. Rev. B 73, 045406 (2006).
18. X. G. Gong and E. Tosatti, Phys. Lett. A 166, 369 (1992).
19. R. O. Jones, J. Chem. Phys. 99, 1194 (1993).
20. J. Y. Yi, Phys. Rev. B 61, 7277 (2000).
21. J. J. BelBruno, Heteroat. Chem. 14, 189 (2003).
22. Y. Zhao, W. Xu, Q. Li, Y. Xie, and H. F. Schaefer, III, J. Phys. Chem. A 108, 7448 (2004).
23. N. Gaston and A. J. Parker, Chem. Phys. Lett. 501, 375 (2011).
24. S. Chacko, K. Joshi, D. G. Kanhere, and S. A. Blundell, Phys. Rev. Lett. 92, 135506 (2004).
25. B. Song and P. L. Cao, J. Chem. Phys. 123, 144312 (2005).
26. K. Joshi, S. Krishnamurty, and D. G. Kanhere, Phys. Rev. Lett. 96, 135703 (2006).
27. S. Krishnamurty, K. Joshi, S. Zorriasatein, and D. G. Kanhere, J. Chem. Phys. 127, 054308 (2007).
28. D. M. Deaven and K. M. Ho, Phys. Rev. Lett. 75, 288 (1995).
29. R. L. Johnston, Dalton Trans. 22, 4193 (2003).
30. J. J. Zhao and R. H. Xie, J. Comput. Theor. Nanosci. 1, 117 (2004).
31. B. Hartke, Struct. Bond. 110, 33 (2004).
32. B. Delley, J. Chem. Phys. 92, 508 (1990).
33. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
34. F. C. Chuang, C. Z. Wang, and K. H. Ho, Phys. Rev. B 73, 125431 (2006).
35. J. Hafner and W. Jank, Phys. Rev. B 42, 9988 (1990).
36. W. A. de Heer, Rev. Mod. Phys. 65, 611 (1993).