Ab initio calculation of adhesion and potential corrugation of diamond (001) interfaces |
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| Authors: | Giovanna Zilibotti Mauro Ferrario Carlo Maria Bertoni Maria Clelia Righi |
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| Affiliation: | aDipartimento di Fisica, Università di Modena e Reggio Emilia, Via Campi 213/A, 41100 Modena, Italy;bCNR-Istituto Nanoscienze, Centro S3 di Modena, Italy;cCNISM, Centro Nazionale Interuniversitario per le Scienze Fisiche della Materia, Italy |
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| 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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| Keywords: | Diamond friction Adhesion DFT calculations Dangling bonds |
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