The Library
A simple theoretical model for ring and nanotube radial breathing mode
Tools
Zhou, T., Xu, C., Zhang, X., Cheng, Chuan, Chen, L. and Xu, Y. (2008) A simple theoretical model for ring and nanotube radial breathing mode. Acta Physico-Chimica Sinica, 24 (9). pp. 1579-1583. doi:10.1016/S1872-1508(08)60065-0 ISSN 1872-1508.
Research output not available from this repository.
Request-a-Copy directly from author or use local Library Get it For Me service.
Official URL: http://dx.doi.org/10.1016/S1872-1508(08)60065-0
Abstract
The radial breathing modes (RBMs) of (MgO)n and (BeO)n rings (n=3–10) were calculated using the density functional theory at B3LYP/6-31G(d) level. It was found that for large rings, the radial breathing mode (RBM) frequency was inversely proportional to the centre diameter, but the variation of bond length may lead to deviations from a linear behavior. The deviations caused by inverse cubic term of diameter and variation of bond length, became dramatic with the decrease of ring diameter. From the point of chemical bond view, using one-dimensional harmonic oscillator and the method of cascade and parallel connection of “springs”, the linear relation and deviations were explained. The model can be applied to nanotubes.
Item Type: | Journal Article | ||||||
---|---|---|---|---|---|---|---|
Divisions: | Faculty of Science, Engineering and Medicine > Engineering > WMG (Formerly the Warwick Manufacturing Group) | ||||||
Journal or Publication Title: | Acta Physico-Chimica Sinica | ||||||
Publisher: | Elsevier | ||||||
ISSN: | 1872-1508 | ||||||
Official Date: | September 2008 | ||||||
Dates: |
|
||||||
Volume: | 24 | ||||||
Number: | 9 | ||||||
Page Range: | pp. 1579-1583 | ||||||
DOI: | 10.1016/S1872-1508(08)60065-0 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access |
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |