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. © 2010 Elsevier B.V. All rights reserved.
Ab initio calculation of adhesion and potential corrugation of diamond (001) interfaces
Bertoni CM;Righi MC
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. © 2010 Elsevier B.V. All rights reserved.File in questo prodotto:
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