Bulletin of Pure & Applied Sciences- Physics

  • Year: 2011
  • Volume: 30d
  • Issue: 1

Phonon dispersion of an isolated linear chain of carbon atoms by density functional theory

  • Author:
  • Jitendra Kumar Paswan1, Ram Nath Roy2, Ashok Kumar Singh3, Arun Kumar Singh4, Nand Lal Chaudhary5
  • Total Page Count: 5
  • DOI:
  • Page Number: 151 to 155

1University Department of Physics, B.R.A. Bihar University, Muzaffarpur, BIHAR, INDIA.

2Dept. of Physics, Samta College, Janadaha, Vaishali, BIHAR, INDIA.

3H.N.K. Inter College, Ara, BIHAR, INDIA.

4Dept. of Physics, Samta College, Janadaha, Vaishali, BIHAR, INDIA.

5Dept. of Chemistry, Samta College, Janadaha, Vaishali, BIHAR, INDIA.

Abstract

We have studied phonon dispersion of an isolated linear chain of carbon atoms. We have obtained from the analysis of oligomers that for any real conjugation length determined by the size of polygne chain. In finite chain with a given degree of conjugation are associated with a given bond length alternation. Bond length alternation modulated the effect of electron phonon coupling responsible of the softening of active carbon chains stretching mode. Our results shed light on polygnic system indicating strong analogies with other carbon polyconjugated systems sharing the same Physics of the Kohn anomaly. We have used density functional theory for this purpose.

Keywords

Phonon dispersion, carbon atoms, electron phonon coupling