Structure and bonding of alkanethiols on Cu(111) and Cu(100)

Article Abstract:

The local structure of the sulfur atom of methanethiolate and ethanethiolate on the Cu(111) and Cu(100) surfaces and also the bonding on different sites are investigated using density functional theory (DFT). In the case of ethanethiolate, all the back-bonds are affected by the surface bonding, leading to alternating regions of depletion and accumulation of charge in the successive bonds.

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Experimental and theoretical probes of the structure of oxametallaycle intermediates derived from 1-epoxy-3-buteneon Ag(110)

Article Abstract:

Near edge x-ray absorption fine structure (NEXAFS) and the density functional theory (DFT) calculation are used to study the interaction of 1-epoxy-3-butene(EpB) with Ag(110) surface. The results demonstrate the importance of both theory and experiment in determining the identity, structure, and reactivity of complex surface intermediates such as the newly discovered oxametallacycles.

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Theoretical investigation of hydrated hydronium ions on Ag(111)

Article Abstract:

The absorption of hydronium ions on Ag(111) in conditions that simulate the structures of the double layer suing the ab initio quantum mechanical Moller-Plesset second-order method is investigated. The absorption of the ions is studied in the increase in the absence and presence of external electric fields comparable to those present in the electrochemical interface.

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