DFT studies of OH-functionalized open-ended zigzag, armchair, and chiral single wall carbon nanotubes

被引：9

作者：

Chelmecka, E. ^{[2
]}

Pasterny, K. ^{[3
]}

Kupka, T. ^{[1
]}

Stobinski, L. ^{[4
,5
]}

机构：

[1] Univ Opole, Fac Chem, PL-45052 Opole, Poland

[2] Med Univ Silesia, Div Stat, PL-41200 Sosnowiec, Poland

[3] Univ Silesia, A Chelkowski Inst Phys, PL-40007 Katowice, Poland

[4] Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland

[5] Warsaw Univ Technol, Fac Mat Sci & Engn, PL-02507 Warsaw, Poland

来源：

PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE | 2011年 / 208卷 / 08期

关键词：

DFT; end functionalized SWCNT; hydroxylation; SWCNT;

D O I：

10.1002/pssa.201001113

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The functionalization of single-wall carbon nanotubes (SWCNTs) by attaching various molecules or molecular groups to the exterior walls or tips has attracted much attention, because it offers a possible way to modify their electronic, chemical, optical and mechanical properties. In this contribution the results of DFT studies of pristine and OH-modified open-ended zigzag (9,0), armchair (5,5) and chiral (8,2) nanotubes are reported. The calculations have been performed for partially and fully functionalized at one end model SWCNTs with dangling bonds saturated with hydrogen atoms and a nonadditive dependence of attachment energy on the number of substituents was observed. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：1774 / 1777

页数：4

共 7 条

[1]

Chelmecka E., UNPUB

[2] Density functional theory studies of OH-modified open-ended single-wall zigzag carbon nanotubes (SWCNTs) [J].