Role of molecular conjugation in the surface radical reaction of aldehydes H-Si(111): First principles study

Article Abstract:

The study reports on periodic density functional theory (DFT) calculations of the surface radical chain reaction of a few different aldehyde molecules with a H-terminated Si(111) surface in which a Si dangling bond is initially present. The result shows that molecular conjugation has a crucial role in the viability of the surface chain reaction, with quite interesting differences between the alkenes/alkynes and the aldehydes.

Aldehydes, Chemical properties

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Ordered (3 x 4) high-density phase of methylthiolate on Au(111)

Article Abstract:

The experimental and theoretical investigations done on the formation of ordered thiolate phases obtained by deposition of DMDS on the Au(111) surface are presented. It is concluded that the availability of different ordered superstructures of thiolate interfaces could be possibly exploited in soft-on-epitaxy to tailor the template geometrical properties.

Mercaptans, Thiols, Structure

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Coverage-dependent adsorption of CH3S and (CH3S)2 on Au(111): a density functional theory study

Article Abstract:

A theoritical study of the molecular and dissociative adsorption of dimethyl disulphide on Au(111) as a function of coverage, using gradient-corrected density functional (DFT) calculations with slab geometry is presented. For the dissociated state, results indicate that the hcp hollow site is much less favorable than the fcc site.

Methyl Sulfide, Dimethyl sulfide

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