Magnetic ordering in C60 polymers with partially broken intermolecular bonds -: art. no. 155402

被引:17
作者
Belavin, VV
Bulusheva, LG
Okotrub, AV
Makarova, TL
机构
[1] Nikolaev Inst Inorgan Chem SB RAS, Novosibirsk 630090, Russia
[2] Umea Univ, Dept Phys, S-90187 Umea, Sweden
关键词
D O I
10.1103/PhysRevB.70.155402
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The possibility of formation of radical centers in a hexagonal C-60 polymeric layer, without damage to the fullerene cages, is shown. The geometry optimization of C-60 trimers and tetramers using the semiempirical AM1 method has revealed that linking of molecules through a single bond is preferred for multiplet states of system. The density of unpaired electrons is mainly localized in the vicinity of the single bonds producing narrow energy bands near the Fermi level of hexagonal C-60 polymers. The magnetic state of the polymer depends on the number and location of single bonds in a polymeric layer.
引用
收藏
页码:155402 / 1
页数:5
相关论文
共 18 条
[1]   Magnetic properties of C60 polymers -: art. no. 026801 [J].
Andriotis, AN ;
Menon, M ;
Sheetz, RM ;
Chernozatonskii, L .
PHYSICAL REVIEW LETTERS, 2003, 90 (02) :4
[2]   Stability, electronic structure and reactivity of the polymerized fullerite forms [J].
Belavin, VV ;
Bulusheva, LG ;
Okotrub, AV ;
Tomanek, D .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2000, 61 (12) :1901-1911
[3]   First single-crystal X-ray structural refinement of the rhombohedral C60 polymer [J].
Chen, X ;
Yamanaka, S ;
Sako, K ;
Inoue, Y ;
Yasukawa, M .
CHEMICAL PHYSICS LETTERS, 2002, 356 (3-4) :291-297
[4]   THE DEVELOPMENT AND USE OF QUANTUM-MECHANICAL MOLECULAR-MODELS .76. AM1 - A NEW GENERAL-PURPOSE QUANTUM-MECHANICAL MOLECULAR-MODEL [J].
DEWAR, MJS ;
ZOEBISCH, EG ;
HEALY, EF ;
STEWART, JJP .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (13) :3902-3909
[5]   Defective fullerenes and nanotubes as molecular magnets:: An ab initio study -: art. no. 125420 [J].
Kim, YH ;
Choi, J ;
Chang, KJ ;
Tománek, D .
PHYSICAL REVIEW B, 2003, 68 (12)
[6]   Magnetism in polymerized fullerenes [J].
Makarova, T. L. .
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2004, 272 :E1263-E1268
[7]   Structural studies of magnetic polymerized fullerene [J].
Makarova, TL ;
Sundqvist, B ;
Kopelevich, Y .
SYNTHETIC METALS, 2003, 137 (1-3) :1335-1337
[8]   RETRACTED: Magnetic carbon (Retracted Article. See vol 440, pg 707, 2006) [J].
Makarova, TL ;
Sundqvist, B ;
Höhne, R ;
Esquinazi, P ;
Kopelevich, Y ;
Scharff, P ;
Davydov, VA ;
Kashevarova, LS ;
Rakhmanina, AV .
NATURE, 2001, 413 (6857) :716-718
[9]   Ferromagnetic carbon with enhanced Curie temperature [J].
Narozhnyi, VN ;
Müller, KH ;
Eckert, D ;
Teresiak, A ;
Dunsch, L ;
Davydov, VA ;
Kashevarova, S ;
Rakhmanina, AV .
PHYSICA B-CONDENSED MATTER, 2003, 329 :1217-1218
[10]   Rhombohedral C-60 polymer: A semiconducting solid carbon structure [J].
Okada, S ;
Saito, S .
PHYSICAL REVIEW B, 1997, 55 (07) :4039-4041