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Article Dans Une Revue RSC Advances Année : 2021

Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications

Résumé

By using evolutionary algorithms-DFT calculations, 5 novel Te allotropes, including three 2D Te phases with 3- and 4-coordinated Te centres were proposed. Their viability, bonding, and electronic properties are further assessed.

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Chimie
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hal-04460985 , version 1 (16-02-2024)

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Heng Zhang, Junjie Wang, Frédéric Guégan, Shuyin Yu, Gilles Frapper. Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications. RSC Advances, 2021, 11 (48), pp.29965-29975. ⟨10.1039/d1ra04997f⟩. ⟨hal-04460985⟩
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