- Conference date: 19–23 December 2011
- Location: SRM University, Kattankulathur, Tamilnadu, India
Structure of the cyclic pentamer of formaldehylde – Pentaxecane has been studied using first-principles. The structural parameters have been compared with the x-ray 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.
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