Volume 105, Number 1, January 2014
|Number of page(s)||6|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||31 January 2014|
Lattice vibrational spectra of double-helix LiP
1 School of Physics and Engineering, Henan University of Science and Technology - Luoyang, 471003, China
2 Light Industry College, Liaoning Universtiy - Liaoning, 110036, China
3 Shanghai Institute of Applied Physics, Chinese Academy of Sciences - Shanghai, 201800, China
Received: 13 October 2013
Accepted: 2 January 2014
The LiP infinite double-helix chain gives us the unique opportunity to investigate the double-helix structure at atomic level. Based on density-functional theory, we investigate the characteristic vibrational modes of this peculiar structure. Differently from single-wall carbon nanotubes, a dipole mode in LiP gives rise to high infrared intensity. Owing to the peculiar double-helix structure of LiP, the frequency of the out-of-phase radical breathing mode is lower than that of the in-phase one. It is similar to the condition of DNA. Furthermore, the out-of-phase breathing mode in LiP, instead of the in-phase one, has the highest Raman intensity. Most importantly, our finding is generally applicable to other double-helix structures.
PACS: 61.48.De – Structure of carbon nanotubes, boron nanotubes, and other related systems / 63.22.Gh – Nanotubes and nanowires / 78.30.-j – Infrared and Raman spectra
© EPLA, 2014
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