Coverage dependence of the 1-propanol adsorption on the Si(001) surface and fragmentation dynamics

Details Coverage dependence of the 1-propanol adsorption on the Si(001) surface and fragmentation dynamics Coverage dependence of the 1-propanol adsorption on the Si(001) surface and fragmentation dynamics

2006-02-28

arxiv.org/abs/cond-mat/0602680v1

Physics

Condensed Matter

Materials Science

29 pages, 15 figures, 8 tables, submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.73.155307

The geometric, electronic, energetic, and dynamic properties of 1-propanol adsorbed on the Si(001)-2x1 surface are studied from first principles by use of a slab approach. The 1-propanol molecule initially interacts with the Si surface through formation of a dative bond, subsequently the physisorbed 1-propanol molecule reacts with the surface by cleavage of the O-H bond, and the Si(001)-2x1 surface undergoes further reconstruction as a result of the adsorption of the organic species. The band structure and density of states (DOS) are first analyzed for this system. The band gap of the Si/1-propanol film increases as the coverage level is enhanced. Good agreement is found with available experimental data.

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