Interaction Between NO2 and an Elongated Fullerene C60

被引：4

作者：

Contreras-Torres, Flavio F. ^{[1
]}

Basiuk, Vladimir A. ^{[2
]}

Basiuk, Elena V. ^{[1
]}

机构：

[1] Univ Nacl Autonoma Mexico, Ctr Ciencias Aplicadas & Desarrollo Tecnol, Circuito Exterior CU, Mexico City 04510, DF, Mexico

[2] Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Circuito Exterior CU, Mexico City 04510, DF, Mexico

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2010年 / 7卷 / 02期

关键词：

Carbon Nanotubes; Fullerenes; NO2; DFT; CARBON NANOTUBES; EXCHANGE-ENERGY; ADSORPTION; MOLECULES; ACCURATE; CHEMISORPTION; APPROXIMATION; REACTIVITY; GASES;

D O I：

10.1166/jctn.2010.1374

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The adsorptions of several molecules of NO2 (considering their spin-states) on an elongated fullerene [i.e., a very short (8, 0) closed-cap single-walled carbon nanotube] were examined by computing their binding energies through spin-unrestricted density functional theory methods. While NO2 ((2)A(1)) is weakly adsorbed (binding energies of ca. 0.07 eV), the (4)A(2) spin-state leads to form the most energy-favored complex. As a result of the new attachments, transitions from metallic to semiconducting states were observed. These results show, on one hand, dependence on the selection of a suitable nanotube model (e.g., closed caps) and, on the other hand, the importance for accounting different spin-states for studying interactions with paramagnetic molecules.

引用

页码：408 / 413

页数：6

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