The magnetic circular dichroism spectrum of the C60 fullerene

被引：18
|
作者：
Fahleson, Tobias [1 ]
Kauczor, Joanna [1 ]
Norman, Patrick [1 ]
Coriani, Sonia [2 ]
机构：
[1] Linkoping Univ, Dept Phys Chem & Biol, Linkoping, Sweden
[2] Univ Trieste, Dipartimento Sci Chim & Farmaceut, Trieste, Italy
来源：
MOLECULAR PHYSICS | 2013年 / 111卷 / 9-11期
基金：
瑞典研究理事会;
关键词：
magnetic circular dichroism; MCD; C60; fullerene; density functional theory; DFT; response theory; BASIS-SETS; ABSORPTION; MCD;
D O I：
10.1080/00268976.2013.779394
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：
The magnetic circular dichroism spectrum of the C-60 fullerene has been determined with the use of Kohn-Sham density functional theory in conjunction with the CAM-B3LYP exchange-correlation functional. The experimental spectrum of Gasyna etal. [Chem. Phys. Lett. 183, 283 (1991)] covering the wavelength region above 200 nm is explained by the signal responses from the three lowest singlet states of T-1u symmetry.
引用
收藏
页码：1401 / 1404
页数：4
相关论文
共 50 条
  • [41] Fullerene C60 in Aqueous Medium
    Bulickova, Jana
    Gal, Miroslav
    Hromadova, Magdalena
    Kavan, Ladislav
    Pospisil, Lubomir
    Sokolova, Romana
    MODERN ELECTROCHEMICAL METHODS XXX, 2010, : 15 - 18
  • [42] Interaction of C60 fullerene with lipids
    Cataldo, Franco
    CHEMISTRY AND PHYSICS OF LIPIDS, 2010, 163 (06) : 524 - 529
  • [43] Polyaniline composites with fullerene C60
    Sapurina, IY
    Gribanov, AV
    Mokeev, MV
    Zgonnik, VN
    Trchová, M
    Stejskal, J
    PHYSICS OF THE SOLID STATE, 2002, 44 (03) : 574 - 575
  • [44] Aggregation of fullerene, C60, in benzonitrile
    J Phys Chem B, 50 (10158-10164):
  • [45] Aqueous dispersions of C60 fullerene
    Tseluikin, V. N.
    Gun'kin, I. F.
    Pankst'yanov, A. Yu.
    COLLOID JOURNAL, 2007, 69 (02) : 259 - 260
  • [46] Polyaniline composites with fullerene C60
    I. Yu. Sapurina
    A. V. Gribanov
    M. V. Mokeev
    V. N. Zgonnik
    M. Trchová
    J. Stejskal
    Physics of the Solid State, 2002, 44 : 574 - 575
  • [47] Fullerene C60 as an antioxidant for polymers
    Zeinalov, EB
    Kossmehl, G
    POLYMER DEGRADATION AND STABILITY, 2001, 71 (02) : 197 - 202
  • [48] Polyaniline complex with fullerene C60
    Sapurina, Irina
    Mokeev, Maksim
    Lavrentev, Viktor
    Zgonnik, Vladimir
    Trchová, Miroslava
    Hlavatá, Drahomíra
    Stejskal, Jaroslav
    1600, Elsevier Science Ltd, Exeter, United Kingdom (36):
  • [49] On the representation and characterization of fullerene C60
    Fajtlowicz, S
    Graphs and Discovery, 2005, 69 : 127 - 135
  • [50] Aggregation of fullerene, C60, in benzonitrile
    Nath, S
    Pal, H
    Palit, DK
    Sapre, AV
    Mittal, JP
    JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (50): : 10158 - 10164
12345