OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory

Elżbieta Chełmecka; Karol Pasterny; Teobald Kupka; Leszek Stobiński

doi:10.1007/s00894-011-1181-6

OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory

J Mol Model. 2012 Apr;18(4):1463-72. doi: 10.1007/s00894-011-1181-6. Epub 2011 Jul 23.

Authors

Elżbieta Chełmecka¹, Karol Pasterny, Teobald Kupka, Leszek Stobiński

Affiliation

¹ Division of Statistics, Department of Instrumental Analysis, Medical University of Silesia, 30, Ostrogórska Street, 41-200 Sosnowiec, Poland.

Abstract

The structures of ideal armchair (5,5) single-wall carbon nanotubes (SWCNTs) of different lengths (3.7, 8.8, and 16.0 Å for C(40)H(20), C(80)H(20), and C(140)H(20)) and with 1-10 hydroxyl groups at the end of the nanotube were fully optimized at the B3LYP/3-21G level, and in some cases at the B3LYP/6-31G level, and the energy associated with the attachment of the OH substituent was determined. The OH-group attachment energy was compared with the OH functionalization of phenanthrene and picene models and with previous results for zigzag (9.0) SWCNT systems. In comparison to zigzag SWCNTs, the armchair form is more (by about 5 to 10 kcal mol(-1)) reactive toward hydroxylation.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Carbon / chemistry
Hydroxyl Radical / chemistry*
Hydroxylation
Models, Chemical
Nanotubes, Carbon / chemistry*
Spectrum Analysis, Raman

Substances

Nanotubes, Carbon
Hydroxyl Radical
Carbon