Hydrogen and Oxygen Atoms Interaction with the Point Defects on the C(100):H Diamond Surface

Abstract

This paper presents the results of quantum-chemical calculations of the adsorption and desorption activation energy bonding energy and the results of the interactions between particles (hydrogen (H), oxygen (O), methylene (CH 2 ) and carbon monoxide (CO)) with point defects on a reconstructed hydrogenated diamond surface C(100)-(2×1): a monovacancy, a divacancy and an adatom. The paper describes the most probable single acts of etching and restoration of an ordered surface. It is shown that the most likely single etching acts among the considered processes are the formation of carbon monoxide molecules from adatoms and oxygen from the gas phase. The most effective process of restoring an ordered surface is the attachment of methylene molecules to divacancy defects. It is assumed that some 'empty' dimer rows are formed as a result of surface vacancy defect etching. The results can be used to analyze the physical and chemical processes on the diamond surface during reactive ion etching using hydrogen-/oxygen-based plasma. NotationE act adsorption activation energy E b bond energy (heat of adsorption) E cl energy of the diamond cluster E des desorption activation energy E p energy of an isolated particle E saddle saddle point of the reaction coordinate E sys energy of the diamond cluster with adsorbed particle DE change in the total energy of the surface + particle system