Ab initio Study of Structural, NICS and Thermodynamic Properties of Functionalized SWCNTs

被引：0

作者：

Hashemi, Fariba S. ^{[1
]}

Keshvari, Kokab ^{[1
]}

Moradi, Shahram ^{[2
]}

机构：

[1] Alzahra Univ, Dept Chem, Fac Sci, Tehran, Iran

[2] Islamic Azad Univ, Tehran N Branch, Fac Chem, Tehran, Iran

来源：

FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES | 2010年 / 18卷 / 03期

关键词：

Carbon nanotubes; Functionalization; Ab initio calculation; WALLED CARBON NANOTUBES; SIDEWALL FUNCTIONALIZATION; FLUORINATION; CHEMISTRY; NANOCOMPOSITES;

D O I：

10.1080/15363831003785299

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this report, theoretical investigations on functionalized metallic single-walled carbon nanotube with different substitutions such as F, Cl, Br, I at the end of tube have been carried out using ab initio calculations at the HF/STO-3G level of theory. The effects of these substitutions have been investigated on the aromatic properties, nucleus independent chemical shifts, electronic and atomic charge distributions, and thermodynamic properties of functionalized (5, 5) single-walled carbon nanotubes.

引用

页码：312 / 320

页数：9

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