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Molecular Simulation Study Of Alkyl Monolayers On Si(111)

L. Zhang, Karen D Wesley, S. Jiang
Published 2001 · Chemistry

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Molecular mechanics and molecular dynamics simulations were performed to search for the optimal packing structure of C18 alkyl monolayers on a Si(111) surface. The optimal molecular packing was found based on the consideration of three major factors:  molecular substitution, substitution pattern, and molecular orientation on the Si(111) surface. Ab initio quantum chemical calculations were also performed to validate the force field used for the alkyl/Si(111) system. It was shown that the optimal packing structure was size-independent when it was extended to large systems. Molecular dynamics simulation results based on the optimal packing structure in a temperature range from 50 to 500 K agree with those from experimental measurements for various properties, including system and molecular tilt angles, film thickness, and gauche defects. The optimal packing structure found in this work is a basis for further molecular simulation study of alkyl monolayers on silicon for various engineering applications, such...
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