Structural study on amorphous tellurium using reverse Monte Carlo simulation

We calculated the best fitting model of 6002 tellurium atomic random chains using the reverse Monte Carlo (RMC) simulation. The coincidence between the experimental and calculated structure factors is within 4.5%. In this analysis, we adopted a novel convergence since the normal convergence yielded a false homometric structure without triangular molecules. The mean dihedral angle is 95.78degrees, the mean bond angle of triangular molecules is 98.12degrees, and the mean hond length of triangular molecules is 2.84 Angstrom. The obtained structure consists of 1320 (21.99%) parallel bonds, and 090 (11.9%) chainlike and ringlike bonds are 690 in number (11.49%), the ratio of which is 2.73/1. Three-fold coordinated atoms make up 50%. Positional errors for convergent parameters ra's below 0.125 were less than 0.03%. The obtained model gave the structural parameters as the above convergence.