Analytical forms of the coefficients of the factored characteristic polynomials for zigzag SWCNT graphs

被引:0
|
作者
Ghosh, Bankim Chandra [1 ]
机构
[1] Govt Gen Degree Coll, Dept Chem, Singur 712409, West Bengal, India
关键词
SWCNT; Characteristic polynomial; Rotational symmetry; Graph eigenspectra; Kekule ? structures; CARBON NANOTUBES; EIGENSPECTRA;
D O I
10.1016/j.jics.2023.100929
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Factors of characteristic polynomials (CP) of zigzag single walled carbon nanotube (SWCNT) graphs have been constructed in generalized forms using rotational symmetry with respect to the tube axis. The CP coefficients in the factors have been expressed in analytical forms involving derivatives of different powers of pj, where pj = (1 + omega j)(1 + omega*j), omega j= 0,1,2,...,(R -1), are the R-th roots of unity and R is the number of fused hexagonal rings per belt in the SWCNT graph. Some important results regarding total pi-electron energy per electron, HOMO-LUMO energy gap and number of Kekule ' structures for the SWCNTs have been derived from an analysis of the CPs and graph eigenspectra.
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页数:6
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