Intermediate range order and bonding character in disordered network-forming systems
The close electronegativity of Ge and Se makes disordered GeSe2 systems ideally suited to investigate the relation between intermediate range order and bonding character. First-principles molecular dynamics simulations were carried out on liquid GeSe2 using two state-of-the-art functionals, which reproduce differently the ionic character in the bonds. Only the functional favouring more ionic bonding gave rise to a first sharp diffraction peak in the calculated neutron structure factor, in excellent agreement with experiment. The appearance of a first sharp diffraction peak relates to tetrahedrally bonded Ge atoms, but an important fraction of homopolar bonds persists.
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