Keywords :
Theoretical or Mathematical, Experimental/ EXAFS; liquid semiconductors; liquid structure; Monte Carlo methods; selenium; tight-binding calculations; X-ray diffraction/ Monte Carlo simulations; semi empirical tight binding model; dispersion forces; liquid Se structure; X-ray scattering; extended X-ray absorption fine structure; EXAFS; branching; breaking; 600 to 2000 K; Se/ A6125M Structure of liquid metals and liquid alloys A6120G Statistical theories of liquid structure A7870D X-ray absorption and absorption edges (condensed matter) A6120J Computer simulation of static and dynamic liquid behaviour/ temperature 6.0E+02 to 2.0E+03 K/ Se/el
Abstract :
[en] Monte Carlo simulations based on a semi empirical tight binding model including dispersion forces were performed to study liquid selenium at temperatures between 600 and 2000 K. The atomic structures obtained are in agreement with the X-ray scattering and extended X-ray absorption fine structure (EXAFS) data in a range of temperatures and densities. A correlation between the conductivity of high temperature fluid selenium and the degree of branching and breaking of the selenium chains is observed
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