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Intermediate range order and bonding character in disordered network-forming systems

Massobrio, C.
•
Pasquarello, Alfredo  orcid-logo
•
Car, R.
1999
Journal of the American Chemical Society

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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