Fe and Mn atoms interacting with carbon nanotubes

被引:22
作者
Fagan, SB
Mota, R
da Silva, AJR [1 ]
Fazzio, A
机构
[1] Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, Brazil
[2] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, Brazil
关键词
carbon nanotubes; transition metals; adsorption; first-principles calculations;
D O I
10.1016/j.physb.2003.09.187
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We study the structural, electronic and magnetic properties of Fe and Mn monomers and dimers adsorbed on a semiconductor (8,0) single-wall carbon nanotube. Using spin-polarized total-energy ab initio calculations based on the density-functional theory, we find for both Fe and Mn monomers the hexagonal center as the most stable adsorption site. For Fe dimers in the most stable configuration, the atoms are on opposite C-C bond-centered positions (BC-BC), with an Fe-Fe distance of 2.23 Angstrom. For Mn dimers, on the other hand, the most stable configurations are found to be with the Mn atoms adsorbed on top of C atoms, for a high-spin state (Mn-Mn distance of 2.6 Angstrom), and a slightly lower-energy BC-BC configuration for the low-spin state (Mn-Mn distance of 2.53 Angstrom). These results show that the dimer configurations are not simply related to the isolated monomer structures. The resulting magnetic moments for the adsorbed dimers are found to be similar to their corresponding values in the free diatomic molecules. (C) 2003 Elsevier B.V. All rights reserved.
引用
收藏
页码:982 / 985
页数:4
相关论文
共 22 条
[1]   Catalytic action of Ni atoms in the formation of carbon nanotubes: A molecular dynamics study [J].
Andriotis, AN ;
Menon, M ;
Froudakis, G .
PHYSICAL REVIEW LETTERS, 2000, 85 (15) :3193-3196
[2]   ELECTRON-SPIN-RESONANCE OF MN-2 AND MN-5 MOLECULES IN RARE-GAS MATRICES [J].
BAUMANN, CA ;
VANZEE, RJ ;
BHAT, SV ;
WELTNER, W .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (01) :190-199
[3]   EXCHANGE STRICTION IN THE MN2 MOLECULE [J].
CHEESEMAN, M ;
VANZEE, RJ ;
WELTNER, W .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (04) :2748-2749
[4]   Carbon nanotubes: opportunities and challenges [J].
Dai, HJ .
SURFACE SCIENCE, 2002, 500 (1-3) :218-241
[5]   Magnetic coupling in neutral and charged Cr2, Mn2, and CrMn dimers [J].
Desmarais, N ;
Reuse, FA ;
Khanna, SN .
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (13) :5576-5584
[6]   Magnetism of 3d transition-metal adatoms and dimers on graphite [J].
Duffy, DM ;
Blackman, JA .
PHYSICAL REVIEW B, 1998, 58 (11) :7443-7449
[7]   Ab initio study of an iron atom interacting with single-wall carbon nanotubes -: art. no. 205414 [J].
Fagan, SB ;
Mota, R ;
da Silva, AJR ;
Fazzio, A .
PHYSICAL REVIEW B, 2003, 67 (20)
[8]   Functionalization of carbon nanotubes through the chemical binding of atoms and molecules [J].
Fagan, SB ;
da Silva, AJR ;
Mota, R ;
Baierle, RJ ;
Fazzio, A .
PHYSICAL REVIEW B, 2003, 67 (03)
[9]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919
[10]   HELICAL MICROTUBULES OF GRAPHITIC CARBON [J].
IIJIMA, S .
NATURE, 1991, 354 (6348) :56-58