Solvent effects on electronic structures and chain conformations of [alpha]-oligothiophenes in polar and apolar solutions
Article Abstract:
The effects of aromatic solvents on the electronic structures and chain conformations of [alpha]-oligothiophenes are studied. The results suggest that radial and spatial distribution of the solutes leads to distortion of the chain conformations in polar and nonpolar solvents as demonstrated by the molecular dynamics (MD) simulations.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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[C.sub.59]Si on the monohydride Si(100):H-(2x1) surface
Article Abstract:
The adsorption of substitutionally doped fullerenes [C.sub.59]Si onto a monohydride Si(100) surface is studied. The results are based on ab initio total energy density functional theory and the obtained binding energy is in the order of 2.1 eV.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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