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Article Dans Une Revue Chemical Physics Letters Année : 2012

Network connectivity and extended Se chains in the atomic structure of glassy GeSe4

Résumé

In order to contribute to the ongoing debate on the atomic structure of Se-rich GexSe1−x glasses, we have studied the structure of glassy GeSe4 by first-principles molecular dynamics. The Perdew-Burke-Ernzerhof generalized gradient approximation has been employed. The nearest-neighbor Se environment is found to be compatible with the coexistence of a network of GeSe4 tetrahedra and Sen chains, thereby confirming previous Perdew-Wang results. When comparing PW and PBE results, changes are found in the Ge-Ge coordination environment and in the number of GeSe4 tetrahedra. In addition, very extended Sen chains (n > 3, up to n = 12) are present (PBE case).

Dates et versions

hal-00753712 , version 1 (19-11-2012)

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Kateryna Sykina, Eric Furet, Bruno Bureau, Sébastien Le Roux, Carlo Massobrio. Network connectivity and extended Se chains in the atomic structure of glassy GeSe4. Chemical Physics Letters, 2012, 547, pp.30-34. ⟨10.1016/j.cplett.2012.07.077⟩. ⟨hal-00753712⟩
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