Atomic and electronic structure of pyridine on Ge(100)

We have performed ab initio pseudopotential calculations in order to investigate the atomic and electronic structure of pyridine adsorbed on the Ge(100) surface. A large number of pyridine/Ge(100) adsorption configurations possibly resulting from cycloadditions and Lewis acid-base reactions are presented. The configuration having the Ge-N linkage formed by dative bonding with adsorbed pyridine molecules tilted is the most stable, which explains the experimental STM images well. The dative bonding character is investigated by comparing the charge densities for the clean and pyridine-adsorbed Ge(100) surfaces. Finally the difference between the Ge(100) and Si(100) surfaces is discussed.
Publisher
AMER CHEMICAL SOC
Issue Date
2004-09
Language
ENG
Keywords

ABINITIO MOLECULAR-DYNAMICS; SEMICONDUCTOR SURFACES; CHEMISTRY; SI(001); SILICON; AMINES

Citation

JOURNAL OF PHYSICAL CHEMISTRY B, v.108, no.39, pp.15229 - 15232

ISSN
1520-6106
DOI
10.1021/jp048408w
URI
http://hdl.handle.net/10203/10735
Appears in Collection
CH-Journal Papers(저널논문)
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