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• W1986650452 endingPage "11267" @default.
• W1986650452 startingPage "11253" @default.
• W1986650452 abstract "The band structure, total energies, and relaxed geometries are calculated for the C(111), C(100), and C(110) surfaces using a parametrized tight-binding model for carbon. The method and addition of C-H parameters to the model are described in detail. Results for the bare and hydrogenated C(111) surfaces are used to compare the accuracy of the method with ab initio techniques. A stable hydrogenated (2ifmmodetimeselsetexttimesfi{}1) ensuremath{pi} reconstructed surface is found, which resembles the C(110) surface. Removal of one H atom from the dihydride C(100) results in a 3/2 hydride surface, where the odd hydrogen is bonded equally to two surface carbons. Although the fully H-covered C(100)(2ifmmodetimeselsetexttimesfi{}1) surface has a clean gap, the partially covered surface has a half-filled state, consistent with photoemission data. The geometries and H vibrations are also presented for the C(110) surface. The surface chains on the bare C(110) have bond lengths close to graphite and dimerize from a Peierls distortion. Addition of H to this surface restores the bond lengths to approximately that of bulk diamond. Comparison of the band structures and H vibrations with experiment helps identify the nature of the hydrogen coverage on the surfaces." @default.
• W1986650452 created "2016-06-24" @default.
• W1986650452 creator A5043146558 @default.
• W1986650452 creator A5072842914 @default.
• W1986650452 date "1994-04-15" @default.
• W1986650452 modified "2023-10-17" @default.
• W1986650452 title "Tight-binding study of hydrogen on the C(111), C(100), and C(110) diamond surfaces" @default.
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• W1986650452 doi "https://doi.org/10.1103/physrevb.49.11253" @default.
• W1986650452 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/10009976" @default.
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