Physisorption of adenine DNA nucleosides on zigzag and armchair single-walled carbon nanotubes: A first-principles study

被引：27

作者：

Wang, Hongming ^{[1
]}

Ceulemans, Arnout

机构：

[1] Katholieke Univ Leuven, Dept Chem, Lab Quantum Chem, B-3001 Louvain, Belgium

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 19期

关键词：

ab initio calculations; adsorption; carbon nanotubes; DNA; energy gap; molecular biophysics; nanobiotechnology; semiconductor nanotubes; AB-INITIO; MOLECULES; FUNCTIONALIZATION; ORIENTATION; SYSTEMS;

D O I：

10.1103/PhysRevB.79.195419

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using first-principles calculations, we report the adsorption of adenine dinucleoside on single-walled carbon nanotubes (CNTs) with various diameters and chiral angles. The calculations indicate that in addition to noncovalent pi-pi interactions between the adenine base of dinucleoside and CNT, hydrogen bond interactions also develop between the sugar residue and the pi orbital of CNT. The adsorption energy for the dinucleoside is between 1.50 and 3.80 eV for different CNTs. It exhibits a pronounced and specific dependence on the CNT band gap and diameter. For semiconducting zigzag CNTs, the adsorption energy decreases with increasing band gap. For armchair CNTs the adsorption energy increases with increasing diameter.

引用

页数：6

共 36 条

[1]

Artacho E, 1999, PHYS STATUS SOLIDI B, V215, P809, DOI 10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO

[2]

2-0

[3] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[4] Band-gap sensitive adsorption of fluorine molecules on sidewalls of carbon nanotubes:: an ab initio study [J].

Choi, Woon Ih ;

Park, Sohee ;

Kim, Tae-Eun ;

Park, Noejung ;

Lee, Kwang-Ryeol ;

Lee, Young Hee ;

Ihm, Jisoon ;

Han, Seungwu .

NANOTECHNOLOGY, 2006, 17 (23) :5862-5865

[5] DNA-wrapped carbon nanotubes [J].

Enyashin, A. N. ;

Gemming, S. ;

Seifert, G. .

NANOTECHNOLOGY, 2007, 18 (24)

[6] Simulation of DNA-nanotube interactions [J].

Gao, HJ ;

Kong, Y .

ANNUAL REVIEW OF MATERIALS RESEARCH, 2004, 34 :123-150

[7] Electrostatic scanning force microscopy images of long molecules:: single-walled carbon nanotubes and DNA [J].

Gil, A ;

de Pablo, PJ ;

Colchero, J ;

Gómez-Herrero, J ;

Baró, AM .

NANOTECHNOLOGY, 2002, 13 (03) :309-313

[8] First-principles study of physisorption of nucleic acid bases on small-diameter carbon nanotubes [J].

Gowtham, S. ;

Scheicher, Ralph H. ;

Pandey, Ravindra ;

Karna, Shashi P. ;

Ahuja, Rajeev .

NANOTECHNOLOGY, 2008, 19 (12)

[9] NEW ONE-DIMENSIONAL CONDUCTORS - GRAPHITIC MICROTUBULES [J].

HAMADA, N ;

SAWADA, S ;

OSHIYAMA, A .

PHYSICAL REVIEW LETTERS, 1992, 68 (10) :1579-1581

[10] Atomic correlation between adjacent graphene layers in double-wall carbon nanotubes [J].

Hashimoto, A ;

Suenaga, K ;

Urita, K ;

Shimada, T ;

Sugai, T ;

Bandow, S ;

Shinohara, H ;

Iijima, S .

PHYSICAL REVIEW LETTERS, 2005, 94 (04)

← 1 2 3 4 →