Theoretical Computations and STM Image Simulations

Multifarious patterns of differently functionalized alkanethiol SAMs have been mapped to single-molecule and sub-molecular resolution by in situ STM in aqueous electrolyte, strongly supported by electrochemical studies of reductive desorption in particular. In situ STM is, however, rooted in electronic conductivity and quantum mechanical tunneling. Theoretical support is therefore needed in detailed image interpretation of all the many facets of alkanethiol-based SAM packing and in situ STM contrasts ]163]. 

L-Cys on a Au(llO) electrode surface [152]. As observed also for cysteamine [38], the computed lobe positions do not, however, directly accord with the atomic surface structure of L-Cys but rather reflect the dominating electronic densities, and the molecular orbital contributions from the three groups closest to the Fermi levels. 

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