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Citation: ZHOU Tao, XU Can, ZHANG Xiao-Fang, CHENG Chuan, CHEN Liang, XU Ying. A Simple Theoretical Model for Ring and Nanotube Radial Breathing Mode[J]. Acta Physico-Chimica Sinica, ;2008, 24(09): 1579-1583. doi: 10.1016/S1872-1508(08)60065-0 shu

A Simple Theoretical Model for Ring and Nanotube Radial Breathing Mode

1.
Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University, Lanzhou 730000, P. R. China

Received Date: 19 February 2008
Available Online: 17 June 2008

The radial breathing modes (RBMs) of (M )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.
- Radial breathing mode,
- Diameter,
- Ring,
- Nanotubes,
- Bond length
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