Literature DB >> 21559965

Polaron binding energy in polymers: poly[methyl(phenyl)silylene].

Juraj Nožár1, Stanislav Nešpůrek, Jakub Sebera.   

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.

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Year:  2011        PMID： 21559965     DOI： 10.1007/s00894-011-1056-x

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  3 in total

1.  Extending the reliability and applicability of B3LYP.

Authors:  Igor Ying Zhang; Jianming Wu; Xin Xu
Journal:  Chem Commun (Camb)       Date:  2010-05-14       Impact factor: 6.222

2.  An evaluation of harmonic vibrational frequency scale factors.

Authors:  Jeffrey P Merrick; Damian Moran; Leo Radom
Journal:  J Phys Chem A       Date:  2007-10-19       Impact factor: 2.781

3.  Charge carrier mobility in poly[methyl(phenyl)silylene] studied by time-resolved terahertz spectroscopy and molecular modelling.

Authors:  Hynek Němec; Irena Kratochvílová; Petr Kužel; Jakub Šebera; Anna Kochalska; Juraj Nožár; Stanislav Nešpůrek
Journal:  Phys Chem Chem Phys       Date:  2010-12-15       Impact factor: 3.676
  3 in total
  1 in total

1.  Theoretical study of polaron binding energy in conformationally disrupted oligosilanes.

Authors:  Barbora Hanulikova; Ivo Kuritka
Journal:  J Mol Model       Date:  2014-09-24       Impact factor: 1.810
  1 in total

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