Firstprinciples study of structure and properties of the cyclic pentamer of formaldehyde
Abstract
Structure of the cyclic pentamer of formaldehylde  Pentaxecane has been studied using firstprinciples. The structural parameters have been compared with the xray data available in the literature. The binding energy per monomer and per atom turn out to be to 2240 kJ/mole/monomer and 560 kJ/mole/atom respectively. Electronic density of states (EDOS) have been calculated which gives a value of 5.64 eV as the band gap. Phonon frequencies have been calculated at the Gamma point. Phonon modes show wave numbers ranging from 22cm^{1} to 2995cm^{1}. Values of dielectric constant along different axes have also been calculated. The dielectric constant has also been determined experimentally and compared.
 Publication:

Solid State Physics
 Pub Date:
 June 2012
 DOI:
 10.1063/1.4710242
 Bibcode:
 2012AIPC.1447..795S
 Keywords:

 ab initio calculations;
 binding energy;
 electronic density of states;
 energy gap;
 permittivity;
 phonons;
 polymer structure;
 polymers;
 Xray diffraction;
 61.41.+e;
 63.20.dk;
 71.15.Dx;
 71.15.Nc;
 71.20.Rv;
 77.22.Ch;
 Polymers elastomers and plastics;
 Firstprinciples theory;
 Computational methodology;
 Total energy and cohesive energy calculations;
 Polymers and organic compounds;
 Permittivity