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• W2022386612 startingPage "169" @default.
• W2022386612 abstract "All electron and pseudopotential ab-initio Hartree-fock computations have been performed on a molecular system designed to model a carbon atom on the (111) surface of diamond. The computations performed by a number of basis sets agree in forecasting a relaxation of the dangling bond carbon atom much lower than that obtained by semiempirical computations (0.1 versus 0.2–0.3 Å). Minimal basis set computations performed for a larger model cluster containing three surface atoms result in a comparable mean relaxation when also reconstruction is allowed." @default.
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• W2022386612 date "1985-10-01" @default.
• W2022386612 modified "2023-09-23" @default.
• W2022386612 title "A theoretical study of relaxation and reconstruction of the (111) surface of diamond" @default.
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• W2022386612 doi "https://doi.org/10.1016/0039-6028(85)90891-x" @default.
• W2022386612 hasPublicationYear "1985" @default.
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