Multiscale analysis of adsorption-induced surface stress of alkanethiol on microcantilever

Abstract

A multiscale scheme was developed to evaluate adsorption-induced surface stresses in an alkanethiol-passivated Au(111)-modified microcantilever surface using first-principle density-functional theory calculations. In particular, the effect of alkyl chain length on the generated surface stresses was considered in detail. It was found that the majority of the surface stress originated from re-organization of the first two Au atom layers that lie in close proximity to the adsorption site. The difference in the calculated surface stresses, which were consistent with experimental measurements, was determined to be approximately -0.05Nm-1 per two carbons added to the alkanethiol chain. © 2013 IOP Publishing Ltd.