Dipeptide adsorption on Si (100)-2x1 asymmetric surface by first principles

Date

2010

Authors

Aktürk, E.
Gülseren, O.
Arkin, H.
Çelik, T.

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Abstract

The adsorption of alanine dipeptide on a Si(100)-2 × 1 asymmetric surface is studied by using pseudopotential plane wave approach based on Density Functional Theory (DFT). Adsorption energies for different surface sites of various conformations are calculated and the groove site is found to be energetically most favorable. We observed that the molecule-surface interactions might modify surface reconstruction: asymmetric surface dimers reconstruct to asymmetric dimers in opposite directions doubling the surface periodicity, which in turn gives the surface metallic properties.

Source Title

International journal of modern physics C

Publisher

World Scientific Publishing Co. Pte. Ltd

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Published Version (Please cite this version)

Language

English