科研之友
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摘要
The armchair single walled carbon silicon nanotubes with n = 3-15 have been studied by the density functional theory at the B3LYP/3-21G(d) level. It was found that the structure parameters and the formation enthalpies have excellent relationships with n. The fitted analytical equations were obtained and the correlation coefficients are larger than 0.9990. Results show that the (n, n) carbon silicon nanotubes (n = 3-15) were semiconductors with wide energy gap between 3.076 to 3.633 eV, and the energy gaps type was indirect gap as n = 3-7 while the larger tubes (n = 8-15) being direct energy gaps.
- 出版日期2017-6
- 单位西北工业大学
