What is it about?
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.
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Why is it important?
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.
Perspectives
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.
Dr Sreepad H R
Government College (Autonomous), Mandya, India
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This page is a summary of: First-principles study of structure and properties of the cyclic pentamer of formaldehyde, January 2012, American Institute of Physics,
DOI: 10.1063/1.4710242.
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