  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.
