Structure of high temperature fluid selenium

Monte Carlo simulations based on a semi empirical tight binding model inclu ding dispersion forces were performed to study liquid selenium at temperatu res between 600 and 2000 K. The atomic structures obtained are in agreement with the X-ray scattering and extended X-ray absorption fine structure (EX AFS) data in a range of temperatures and densities. A correlation between t he conductivity of high temperature fluid selenium and the degree of branch ing and breaking of the selenium chains is observed. (C) 1999 Elsevier Scie nce B.V. All rights reserved.