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First-Principles Geometry Optimization of Polysilane
Published online by Cambridge University Press: 28 February 2011
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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- Copyright © Materials Research Society 1989
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