Contrasting bonding behavior of thiol molecules on carbon fullerene structures

The semiempirical and ab initio density-functional theory (DFT) calculations were performed to analyze the bonding behavior of thiol molecules on carbon fullerene structures. The different curvature of the carbon substrate caused a rehybridization of the bonding orbitals inducing completely different adsorbed phases. The adsorbed thiols preferred to aggregate as a cluster on one side of the fullerence cage in the spheroidal structures and in the low-coverage regime. The reduced energy gaps in thiol-fullerene compounds indicated their highly conducting character and illustrated the possibility to fabricate molecular conductors by means of means of selective adsorption mechanisms.

Adsorption; Chemical bonds; Chemical modification; Deformation; Derivatives; Electronic properties; Molecular structure; Monolayers; Nanotubes; Passivation; Probability density function; Sulfur compounds; Transport properties; Molecular clusters; Molecular orbitals; Fullerenes

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