Stacking interaction of cytosine with carbon nanotubes: MP2, DFT and Raman spectroscopy study

被引：53

作者：

Stepanian, S. G. ^{[1
]}

Karachevtsev, M. V. ^{[1
]}

Glamazda, A. Yu. ^{[1
]}

Karachevtsev, V. A. ^{[1
]}

Adamowicz, L. ^{[2
]}

机构：

[1] NAS Ukraine, B Verkin Inst Low Temp Phys & Engn, UA-61103 Kharkov, Ukraine

[2] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 459卷 / 1-6期

关键词：

D O I：

10.1016/j.cplett.2008.05.035

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：

We employed the Raman spectroscopy and the MP2 and DFT ( with the MPWB1K, M05, M05-2X and MPW1B95 functionals) calculations to study the interaction of cytosine with SWCNTs (single-wall carbon nanotubes). The Raman spectra of SWCNT and SWCNT-cytosine films showed that the non-covalent interaction results in a down-shift of the frequency of the most intensive band of the SWCNT at 1590 cm (1) ( the G-mode). The interaction energy in the complex formed by cytosine with a fragment of the zigzag(10, 0) SWCNT calculated at the MP2/6-311++G(2d, p) level of theory is -62.4 kJ/mol. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：153 / 158

页数：6

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