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• W2058736146 abstract "A systematic method is presented for determining the ground state of absorbed species on a substrate based on a cluster expansion of the configurational energy. It is shown that the method can determine the ground state of a strongly relaxing system using a few first-principles total energy calculations of small cells only. The method is applied to a particularly challenging case, the two-sided hydrogen chemisorption on a free standing graphene sheet, where, as a function of hydrogen coverage, the carbon hybridization goes from ${mathrm{sp}}^{2}$ to ${mathrm{sp}}^{3}.$ The method should require still fewer calculations and yield still more accurate results in the case of physisorption where longer-ranged strain effects are less important." @default.
• W2058736146 created "2016-06-24" @default.
• W2058736146 creator A5035224025 @default.
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• W2058736146 date "2003-08-21" @default.
• W2058736146 modified "2023-10-09" @default.
• W2058736146 title "Cluster expansion method for adsorption: Application to hydrogen chemisorption on graphene" @default.
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• W2058736146 doi "https://doi.org/10.1103/physrevb.68.085410" @default.
• W2058736146 hasPublicationYear "2003" @default.
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