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
收藏
页码：153 / 158
页数：6
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