Structural analysis of liquid chalcogen by RMC modeling with a dimer molecule model

RMC calculations with dimer molecules as a basic unit were performed for liquid selenium and tellurium at several temperatures, and the structure models reproducing the neutron diffraction patterns were obtained. For Se, in order to eliminate the artificial 3-membered rings, a restriction limiting the bond angles was introduced. From the obtained structure model, the covalent bonds were determined and the network structure was analyzed. The local structure parameters, such as bond length, bond angles and coordination number, were also analyzed at each temperature. The distribution of the obtained parameters were reasonable. The branches of chains shown increasing tendency with increasing temperature. (author)