Keywords :
Theoretical or Mathematical/ band structure; bond angles; bond lengths; elemental semiconductors; liquid semiconductors; liquid structure; Monte Carlo methods; tellurium; tight-binding calculations/ structure; liquid tellurium; atomic structure; bonding mechanism; tight binding Monte Carlo technique; chain structure; covalent bond; intermediate interatomic separation; bond length alternation; valence angles; electronic structure; lone pair interactions; Te/ A6125E Structure of molecular liquids A7120F Electronic density of states of nonmetallic inorganics A6120J Computer simulation of static and dynamic liquid behaviour/ Te/el
Abstract :
[en] The atomic structure and the bonding mechanism in liquid tellurium are investigated by a tight binding Monte Carlo technique. The chain structure is preserved but a third covalent bond emerges with an intermediate interatomic separation (3.15 Aring). In addition a bond length alternation inside the chain appears in agreement with recent EXAFS experiments and the valence angles are significantly reduced. The electronic structure is studied and particular attention is paid to the modifications of lone pair interactions in the liquid structure
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