First-principles study of the electronic structure and cluster formation in expanded liquid boron

Journal of Physical Chemistry A

Volumn 113, Issue 19, 2009, Pages 5506-5511

  Hayami, Wataru ^a  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BORON CLUSTERS; CLUSTER FORMATIONS; CLUSTER GEOMETRIES; COORDINATION NUMBER; ELECTRONIC DENSITY; ENTROPY VALUE; EXPANDED LIQUID; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; HIGH TEMPERATURE; HIGH TEMPERATURE AND PRESSURE; LIQUID-GAS CRITICAL POINT; LOW TEMPERATURES; METALLIC FEATURE; MOLECULAR DYNAMICS SIMULATIONS; ONE-DIMENSIONAL GEOMETRY; SEMICONDUCTIVE; SMALL CLUSTERS; STABLE FORM;

BORON COMPOUNDS; DANGLING BONDS; DYNAMICS; ELECTRONIC DENSITY OF STATES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; FLEXIBLE STRUCTURES; LIQUIDS; MOLECULAR DYNAMICS; SOLID STATE PHYSICS;

BORON;

EID: 66149105141     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9006922     Document Type: Article

References (30)

1. Boron, Metallo-Boron Compounds and Boranes; Adams, R. M., Ed.; Interscience Publishers, John Wiley & Sons: New York, 1964.
2. Nagamatsu, J.; Nakagawa, N.; Muranaka, T.; Zenitani, Y.; Akimitsu, J. Nature (London) 2001, 410, 63.
3. Eremets, M. I.; Struzhkin, V. V.; Mao, H.; Hemley, R. J. Science 2001, 293, 111.
4. Ciuparu, D.; Klie, R. F.; Zhu, Y.; Pfefferle, L. J. Phys. Chem. B 2004, 108, 3967.
5. Boustani, I.; Quandt, A.; Hernández, E.; Rubio, A. J Chem. Phys. 1999, 110, 3176.
6. Krishnan, S.; Nordine, P. C.; Weber, J. K. R.; Schiffman, R. A. High Temp. Sci. 1991, 31, 45.
7. Vast, N.; Bernard, S.; Zerah, G. Phys. Rev. B 1995, 52, 4123.
8. Beckel, C. L.; Yousaf, M.; Fuka, M. Z.; Raja, S. Y.; Lu, N. Phys. Rev. B 1991, 44, 2535.
9. Shirai, K.; Gonda, S. J. Phys. Chem. Solids 1996, 57, 109.
10. Krishnan, S.; Ansell, S.; Felten, J. J.; Volin, K. J.; Price, D. L. Phys. Rev. Lett. 1998, 81, 586.
11. Millot, F.; Rifflet, J. C.; Sarou-Kanian, V.; Wille, G. Int. J. Thermophys. 2002, 23, 1185.
12. Paradis, P. F.; Ishikawa, T.; Yoda, S. Appl Phys. Lett. 2005, 86, 151901.
13. Glorieux, B.; Saboungi, M. L.; Enderby, J. E. Europhys. Lett. 2001, 56, 81.
14. Boustani, I. Phys. Rev. B 1997, 55, 16426.
15. Zhai, H. J.; Kiran, B.; Li, J.; Wang, L.-S. Nat. Mater. 2003, 2, 827.
16. CPMD. Copyright IBM Corp. 1990-2004, Copyright MPI fur Festkorperforschung Stuttgart 1997-2001, http://www.cpmd.org/.
17. Marx, D.; Flutter, J.; Modern Methods and Algorithms of Quantum Chemistry Proceedings; NIC Series Vol. 1; John von Neumann Institute for Computing: Jülich, 2000; pp 301-449.
18. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
19. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
20. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
21. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
22. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
23. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
24. Hayami, W.; Tanaka, T.; Otani, S. J. Phys. Chem. A 2005, 109, 11975.
25. Parrinello, M.; Rahman, A. Phys. Rev. Lett. 1980, 45, 1196.
26. Focher, P.; Chiarotti, G. L.; Bernasconi, M.; Tosatti, E.; Parrinello, M. Europhys. Lett. 1994, 26, 345.
27. Nielsen, O. L.; Martin, R. M. Phys. Rev. Lett. 1983, 50, 697.
28. Hensel, F. J. Phys.: Condens. Matter 1990, 2, SA33.
29. Johonson, J. K.; Zollweg, J. A.; Gubbins, K. E. Mol. Phys. 1993, 78, 591.
30. Lee, S.; Bylander, D. M.; Kleinman, L. Phys. Rev. B 1990, 42, 1316.