The system consisting of two diamond (001) surfaces in contact was studied by means of plane-wave/pseudopotential density functional calculations. Different hydrogen coverages, ranging from fully hydrogenation to bare surfaces, were considered. The adhesion energy was calculated as a function of both the separation and the lateral displacement of the two surfaces. The effects of dangling carbon bonds on the adhesion and potential corrugation are quantitatively discussed.
Ab initio calculation of adhesion and potential corrugation of diamond (001) interfaces / Zilibotti, Giovanna; Ferrario, Mauro; Bertoni, Carlo Maria; Righi, Maria Clelia. - In: COMPUTER PHYSICS COMMUNICATIONS. - ISSN 0010-4655. - STAMPA. - 182:9(2011), pp. 1796-1799. [10.1016/j.cpc.2010.12.023]
Ab initio calculation of adhesion and potential corrugation of diamond (001) interfaces
ZILIBOTTI, Giovanna;FERRARIO, Mauro;BERTONI, Carlo Maria;RIGHI, Maria Clelia
2011
Abstract
The system consisting of two diamond (001) surfaces in contact was studied by means of plane-wave/pseudopotential density functional calculations. Different hydrogen coverages, ranging from fully hydrogenation to bare surfaces, were considered. The adhesion energy was calculated as a function of both the separation and the lateral displacement of the two surfaces. The effects of dangling carbon bonds on the adhesion and potential corrugation are quantitatively discussed.
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