Theoretical or Mathematical/ bond angles; bond lengths; electrical conductivity transitions; liquid structure; melting; Monte Carlo methods; tellurium; tight-binding calculations/ liquid Te; atomic structure; bonding mechanism; tight-binding Monte Carlo simulation; bond length; short-long bond alternation; bond angle; electronic interaction; lone pair orbitals; semiconductor-metal transition; 3.15 A; Te/ A6125 Studies of specific liquid structures A6470D Solid-liquid transitions A7260 Mixed conductivity and conductivity transitions/ size 3.15E-10 m/ Te/el
Abstract :
[en] The atomic structure and bonding mechanism in liquid tellurium have been investigated by a tight-binding Monte Carlo simulation. On melting, the chain structure of the crystal is preserved in spite of some significant changes in the local atomic environment. A third covalent bond appears with a bond length (widely distributed around 3.15 Aring) intermediate between those characteristic of the crystal. A short-long alternation of the bonds takes place within the chains, in agreement with the most recent extended X-ray-absorption fine structure measurements. In addition, the bond angle within the chains is reduced. Our calculations clearly prove that these effects are due to the electronic interaction between the lone pair orbitals. The subsequent broadening of the lone pair band is responsible for the semiconductor to metal transition that takes place upon melting.
Disciplines :
Chemistry Physics
Author, co-author :
Bichara, C.
Raty, Jean-Yves ; Université de Liège - ULiège > Département de physique > Physique de la matière condensée
Gaspard, Jean-Pierre ; Université de Liège - ULiège > Département de physique > Département de physique
Language :
English
Title :
Structure and bonding in liquid tellurium
Publication date :
1996
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1098-0121
eISSN :
1550-235X
Publisher :
American Physical Society, Woodbury, United States - New York
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Bibliography
J. C. Perron, Phys. Lett. 32A, 169 (1970).
G. Tourand and M. Breuil, C. R. Acad. Sci. B 270, 109 (1970).
Y. Waseda and S. Tamaki, Z. Naturforsch. 30, 1655 (1975).
I. Hawker, R. A. Howe, and J. E. Enderby, in Proceedings of the Fifth International Conference on Amorphous and Liquid Semiconductors, edited by J. Stuke and W. Brenig,1974 (Taylor and Francis, London, 1974).
S. Takeda, S. Tamaki and Y. Waseda, J. Phys. Soc. Jpn. 55, 11 (1984).
M. E. Welland, M. Gay, and J. E. Enderby, in The Physics of Disordered Systems, edited by D. Adler et. al (Plenum, New York, 1985).
A. Menelle, R. Bellissent and A. M. Flank, Europhys. Lett. 4, 705 (1987).
A. Menelle, R. Bellissent, and A. M. Flank, Physica B 156&157, 174 (1989).
M. Misawa, J. Phys. Condens. Matter 4, 9491 (1992).
W. Hoyer, H. Neumann and M. Wobst, Z. Naturforsch. 47, 833 (1992).
H. Endo, T. Tsuzuki, M. Yao, Y. Kawakita, K. Shibata, T. Kamiyama, M. Misawa and K. Suzuki, J. Phys. Soc. Jpn. 63, 3200 (1994).
T. Tsuzuki, A. Sano, Y. Kawakita, Y. Ohmasa, M. Yao, H. Endo, M. Inui, and M. Misawa, J. Non-Cryst. Solids 156-158, 695 (1993).
B. Cabane and J. Friedel, J. Phys. 32, 73 (1971).
J. Hafner, J. Phys. Condens. Matter 2, 1271 (1990).
M. Cutler, Liquid Semiconductors (Academic, New York, 1977).
J. E. Enderby and A. C. Barnes, Rep. Prog. Phys. 53, 85 (1990).
T. Tsuzuki, M. Yao and H. Endo, J. Phys. Soc. Jpn. 64, 485 (1995).
Y. Tsuchiya and E. F. W. Seymour, J. Phys. Condens. Matter 18, 4721 (1985).
D. Hohl and R. O. Jones, Phys. Rev. B 42, 3856 (1991).
G. Kresse, J. Furthmüller and J. Hafner, Phys. Rev. B 50, 13t181 (1994).
F. Kirchhoff, N. Binggeli, G. Galli and S. Massidda, Phys. Rev. B 50, 9063 (1994).
C. Bichara, A. Pellegatti and J.-P. Gaspard, Phys. Rev. B 47, 5002 (1993).
C. Bichara, A. Pellegatti and J.-P. Gaspard, Phys. Rev. B 49, 6581 (1994).
J.-P. Gaspard, F. Marinelli and A. Pellegatti, Europhys. Lett. 3, 1095 (1987).
L. Goodwin, A. J. Skinner, and D. G. Pettifor, Europhys. Lett. 9, 701 (1989).
J. A. Majewski and P. Vogl, in Cohesion and Structure, edited by F. R. De Boer and D. G. Pettifor (North-Holland, Amsterdam, 1989), p. 287.
W. A. Harrison, Electronic Structure and the Properties of Solids (Freeman, San Francisco, 1980).
K. Aoki, O. Shimomura and S. Minomura, J. Phys. Soc. Jpn. 48, 551 (1980).
D. A. Young, Phase Diagram of the Elements (University of California Press, Berkeley, 1991).
M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1989).
H. Thurn and J. Ruska, J. Non-Cryst. Solids 22, 331 (1976).
C. Wagner and H. Ruppersberg, At. Energy Rev. 1, 101 (1981).
J. D. Joannopoulos, M. Schlüter and M. L. Cohen, Phys. Rev. B 11, 2186 (1975).
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