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First-Principles Geometry Optimization of Polysilane

Published online by Cambridge University Press:  28 February 2011

John W. Mintmire
John W. Mintmire*
Affiliation:
Naval Research Laboratory, Washington, DC 20375
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Abstract

A first-principles approach is reviewed for calculating the total energy of chain polymers using a linear combination of atomic orbitals local-density functional approach. The geometry for the all-trans conformation of polysilane is optimized by finding the minimum energy structure using this method.

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