Lithium diffusion in single-walled carbon nanotubes:: a theoretical study

被引：51

作者：

Garau, C ^{[1
]}

Frontera, A ^{[1
]}

Quiñonero, D ^{[1
]}

Costa, A ^{[1
]}

Ballester, P ^{[1
]}

Deyà, PM ^{[1
]}

机构：

[1] Univ Illes Balears, Dept Quim, Palma de Mallorca, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 374卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(03)00748-6

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：

Theoretical investigations on single-walled carbon nanotubes (SWCNT) have been carried out using ab initio and molecular interaction potential with and without polarization (MIPp and MIP, respectively) methodologies to explore the possibilities of Li+ ion insertion through the side-wall of the nanotube. Li-nanotube systems can improve the capacity of lithium batteries by using both nanotube exteriors and interiors. Ab inito calculations of the fully optimized nanotubes were used to examine the topological defects depending on the ring size. The movement of the lithium cation through 8, 9 and 10-membered rings is studied and discussed. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：548 / 555

页数：8

共 37 条

[21]

Luque FJ, 1998, J COMPUT CHEM, V19, P866, DOI 10.1002/(SICI)1096-987X(199806)19:8<866::AID-JCC6>3.0.CO

[22]

2-N

[23]

LUQUE FJ, 1989, MOPETE 98 COMPUTER P

[24] Nanotechnology - Carbon-based electronics [J].

McEuen, PL .

NATURE, 1998, 393 (6680) :15-+

[25] Ab initio investigations of lithium diffusion in carbon nanotube systems -: art. no. 075506 [J].

Meunier, V ;

Kephart, J ;

Roland, C ;

Bernholc, J .

PHYSICAL REVIEW LETTERS, 2002, 88 (07) :4

[26] Structure and electronic properties of carbon nanotubes [J].

Odom, TW ;

Huang, JL ;

Kim, P ;

Lieber, CM .

JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (13) :2794-2809

[27] MOLECULAR INTERACTION POTENTIAL - A NEW TOOL FOR THE THEORETICAL-STUDY OF MOLECULAR REACTIVITY [J].

OROZCO, M ;

LUQUE, FJ .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1993, 14 (05) :587-602

[28]

Orozco M, 1996, THEOR COMPU CHEM, V3, P181

[29] Fundamental electronic properties and applications of single-walled carbon nanotubes [J].

Ouyang, M ;

Huang, JL ;

Lieber, CM .

ACCOUNTS OF CHEMICAL RESEARCH, 2002, 35 (12) :1018-1025

[30] Squaramide as a binding unit in molecular recognition [J].

Quiñonero, D ;

Frontera, A ;

Suñer, GA ;

Morey, J ;

Costa, A ;

Ballester, P ;

Deyà, PM .

CHEMICAL PHYSICS LETTERS, 2000, 326 (3-4) :247-254

← 1 2 3 4 →