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• W2028487199 abstract "We perform first-principles structure optimization, phonon frequency, and finite temperature molecular dynamics calculations based on density functional theory to study the interaction of chlorine atoms with graphene predicting the existence of possible chlorinated graphene derivatives. The bonding of a single chlorine atom is ionic through the transfer of charge from graphene to chlorine adatom and induces negligible local distortion in the underlying planar graphene. Different from hydrogen and fluorine adatoms, the migration of a single chlorine adatom on the surface of perfect graphene takes place almost without barrier. However, the decoration of one surface of graphene with Cl adatoms leading to various conformations cannot be sustained due to strong Cl–Cl interaction resulting in the desorption through the formation of Cl2 molecules. On the contrary, the fully chlorinated graphene, chlorographene CCl, where single chlorine atoms are bonded alternatingly to each carbon atom from different sides of graphene with sp3-type covalent bonds, is buckled. We found that this structure is stable and is a direct band gap semiconductor, whose band gap can be tuned by applied uniform strain. Calculated phonon dispersion relation and four Raman-active modes of chlorographene are discussed." @default.
• W2028487199 created "2016-06-24" @default.
• W2028487199 creator A5032338461 @default.
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• W2028487199 date "2012-11-07" @default.
• W2028487199 modified "2023-10-17" @default.
• W2028487199 title "Chlorine Adsorption on Graphene: Chlorographene" @default.
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• W2028487199 doi "https://doi.org/10.1021/jp307006c" @default.
• W2028487199 hasPublicationYear "2012" @default.
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