Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875-163, Tehran, Iran.
J Mol Model. 2013 Jan;19(1):391-6. doi: 10.1007/s00894-012-1569-y. Epub 2012 Aug 31.
Chemical functionalization of a single-walled carbon nanotube (CNT) with different carboxylic derivatives including -COOX (X=H, CH3, CH2NH2, CH3Ph, CH2NO2, and CH2CN) has been theoretically investigated in terms of geometric, energetic, and electronic properties. Reaction energies have been calculated to be in the range of -0.23 to -7.07 eV. The results reveal that the reaction energy is increased by increasing the electron withdrawing character of the functional groups so that the relative magnitude order is -CH2NO2>-CH2CN>-H>-CH2Ph>-CH3>-CH2NH2. The chemical functionalization leads to an increase in HOMO/LUMO energy gap of CNT by about 0.32 to 0.35 eV (except for -H). LUMO, HOMO, and Fermi level of the CNT are shifted to lower energies especially in the case of -CH2NO2 and -CH2CN functional groups. Therefore, it leads to an increment in work function of the tube, impeding the field electron emission.
对单壁碳纳米管（SWCNT）进行化学功能化，用不同的羧酸衍生物进行功能化，包括-COOX（X=H、CH3、CH2NH2、CH3Ph、CH2NO2 和 CH2CN），从几何、能量和电子性质方面进行了理论研究。计算了反应能，范围在-0.23 到-7.07 eV 之间。结果表明，随着功能基团吸电子能力的增加，反应能增加，因此相对大小顺序为-CH2NO2>-CH2CN>-H>-CH2Ph>-CH3>-CH2NH2。化学功能化导致 CNT 的 HOMO/LUMO 能隙增加约 0.32 到 0.35 eV（除了-H）。CNT 的 LUMO、HOMO 和费米能级都移到了较低的能量，特别是在-CH2NO2 和-CH2CN 官能团的情况下。因此，它增加了管的功函数，阻碍了场电子发射。
