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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.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Industrial Organic Chemicals, Cyclic Crude and Intermediate Manufacturing, Chloroform, Hexane, Water, Structure, Thiophene, Report

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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.

All Other Basic Inorganic Chemical Manufacturing, Silicon & Inorganic Compounds, Methods, Silicon compounds, Semiconductor doping, Fullerenes, Hydrides

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