Ab initio study on the surface chemistry and nanotribological properties of passivated diamond surfaces

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G. Zilibotti,^1,2 M. C. Righi,¹ and M. Ferrario^1,2
¹Dipartimento di Fisica, INFM-CNR National Research Center on nanoStructures and bioSystems at Surfaces (S3), Università di Modena e Reggio Emilia, Via Campi 213/A, 41100 Modena, Italy
²Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Normale Supérieure, 46 Allée dItalie, 69007 Lyon, France

Received 17 September 2008; revised 12 January 2009; published 10 February 2009

Experimentalfindings indicate that the impressively low friction and wear ofdiamond in humid environments are determined by the surface passivation.In this paper, we investigate the relationship between the surfacechemistry and the nanotribological properties of diamond surfaces. We considerthe (2×1)-C(001) surface taking into account different terminations constituted ofhydrogen, oxygen, and hydroxyl groups. We analyze the adsorbate geometryand the polarization of the surface bonds. We discuss thestability of the different surface terminations in different conditions, whichaccount for the presence in the environment of H₂, O₂,and H₂O molecules in different concentrations and we present thesurface phase diagram. Finally, we report the calculated adhesion energybetween the passivated surfaces and analyze its variation as afunction both of the surface separation and of the surfacerelative lateral position. In this way, we provide information onthe effect of the different adsorbates on the interaction betweendiamond surfaces and on the magnitude and anisotropy of frictionforces.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.79.075420
DOI:	10.1103/PhysRevB.79.075420
PACS:	68.35.Af 68.35.Af Atomic scale friction (solid surfaces/interfaces) YEAR: 2009
KEYWORDS:	ab initio calculations, adhesion, adsorbed layers, bonds (chemical), diamond, friction, nanomechanics, passivation, phase diagrams, surface chemistry

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