Article ID Journal Published Year Pages File Type
5426447 Surface Science 2006 6 Pages PDF
Abstract

We present a theoretical study of chemisorption of CHC-CH2-COOH molecules on the H:Si(1 0 0) surface. We perform simulations for different chemisorbed configurations, attained by reactions through the alkyne tail. We use the periodic slab approximation for the extended surface, within ab initio density functional theory, and analyse results from several different approaches. We conclude that structures composed of single Si-C bridges are very stable, while a previously proposed structure, with a double Si-C-Si bridge, should be metastable on the flat surface, and introduce electron and hole traps in the Si band gap.

Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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