Curvature dependence of the metal catalyst atom interaction with carbon nanotubes walls

被引：135

作者：

Menon, M ^{[1
]}

Andriotis, AN

Froudakis, GE

机构：

[1] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA

[2] Univ Kentucky, Ctr Computat Sci, Lexington, KY 40506 USA

[3] Fdn Res & Technol Hellas, Inst Elect Struct & Laser, Iraklion 71110, Crete, Greece

[4] Univ Crete, Dept Chem, Iraklion 71409, Crete, Greece

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 320卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(00)00224-4

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：

Interactions of the transition metal atoms with carbon nanotube walls are investigated using a tight-binding molecular dynamics method that allows for spin unrestricted geometry optimization. Comparison with the results for bonding on graphite indicates major differences in bonding sites, magnetic moments and the direction of charge transfer. The significant values of magnetic moments obtained for the metal atoms on nanotube walls is consistent with the recent experimental findings. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

收藏

页码：425 / 434

页数：10

相关论文

共 23 条

[1] Tight-binding molecular dynamics study of transition metal carbide clusters [J].

Andriotis, AN ;

Menon, M ;

Froudakis, GE ;

Lowther, JE .

CHEMICAL PHYSICS LETTERS, 1999, 301 (5-6) :503-508

[2] Geometry and bonding in small (C60)nNim clusters [J].

Andriotis, AN ;

Menon, M .

PHYSICAL REVIEW B, 1999, 60 (07) :4521-4524

[3] A tight-binding molecular dynamics study of NimSin binary clusters [J].

Andriotis, AN ;

Menon, M ;

Froudakis, GE ;

Fthenakis, Z ;

Lowther, JE .

CHEMICAL PHYSICS LETTERS, 1998, 292 (4-6) :487-492

[4] Tight-binding molecular-dynamics study of ferromagnetic clusters [J].

Andriotis, AN ;

Menon, M .

PHYSICAL REVIEW B, 1998, 57 (16) :10069-10081

[5] Surface-enhanced magnetism in nickel clusters [J].

Apsel, SE ;

Emmert, JW ;

Deng, J ;

Bloomfield, LA .

PHYSICAL REVIEW LETTERS, 1996, 76 (09) :1441-1444

[6] THE TEMPERATURE-DEPENDENT GROWTH MODE OF NICKEL ON THE BASAL-PLANE OF GRAPHITE [J].

BAUMER, M ;

LIBUDA, J ;

FREUND, HJ .

SURFACE SCIENCE, 1995, 327 (03) :321-329

[7] Morphology of islanded transition-metal films on graphite studied by extreme-UV reflectivity [J].

Binns, C ;

Baker, SH ;

Keen, AM ;

Mozley, SN ;

Norris, C ;

Derbyshire, HS ;

Bayliss, SC .

PHYSICAL REVIEW B, 1996, 53 (11) :7451-7459

[8] HYBRIDIZATION EFFECTS AND METALLICITY IN SMALL RADIUS CARBON NANOTUBES [J].

BLASE, X ;

BENEDICT, LX ;

SHIRLEY, EL ;

LOUIE, SG .

PHYSICAL REVIEW LETTERS, 1994, 72 (12) :1878-1881

[9] Cage substitution in metal-fullerene clusters [J].

Branz, W ;

Billas, IML ;

Malinowski, N ;

Tast, F ;

Heinebrodt, M ;

Martin, TP .

JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (09) :3425-3430

[10] First principles investigations of 4d magnetism on C(0001) [J].

Chen, LJ ;

Wu, RQ ;

Kioussis, N ;

Blanco, JR .

JOURNAL OF APPLIED PHYSICS, 1997, 81 (08) :4161-4163