Polaron Binding Energy in Polymers: Poly[methyl(phenyl)silylene]
Overview
Overview
Journal
J Mol Model
Publisher
Springer
Specialty
Molecular Biology
Date
2011 May 12
PMID
21559965
Citations
1
Authors
Affiliations
Affiliations
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Abstract
This paper presents a theoretical approach to the evaluation of polaron binding energy in polymers. Quantum chemical calculations were performed on a model polymer, poly[methyl(phenyl)silylene], employing the B3LYP and CAM-B3LYP method. The polaron binding energy consists of two terms: the molecular deformation energy and electron-phonon term. Its value was found to be about 0.23 eV at the CAM-B3LYP/6-31G level of theory.
Citing Articles
Theoretical study of polaron binding energy in conformationally disrupted oligosilanes.
Hanulikova B, Kuritka I J Mol Model. 2014; 20(10):2442.
PMID: 25249022 DOI: 10.1007/s00894-014-2442-y.
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