Hypervalency in amorphous chalcogenides.

ABSTRACT: The concept of hypervalency emerged as a notion for chemical bonding in molecules to explain the atomic coordination in hypervalent molecules that violates the electron-octet rule. Despite its significance, however, hypervalency in condensed phases, such as amorphous solids, remains largely unexplored. Using ab initio molecular-dynamics simulations, we report here the underlying principles of hypervalency in amorphous chalcogenide materials, in terms of the behaviour of hypervalent structural units, and its implicit relationship with material properties. The origin of a material-dependent tendency towards hypervalency is made evident with the multi-centre hyperbonding model, from which its relationship to abnormally large Born effective charges is also unambiguously revealed. The hyperbond

SUBMITTER: Lee TH 

PROVIDER: S-EPMC8933559 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature