C60 fullerene as a pseudoatom of the icosahedral symmetry

被引:12
|
作者
Nikolaev, A. V. [1 ]
Plakhutin, B. N. [2 ]
机构
[1] Russian Acad Sci, AN Frumkin Inst Phys Chem & Electrochem, Moscow 119991, Russia
[2] Russian Acad Sci, GK Boreskov Inst Catalysis, Siberian Branch, Novosibirsk 630090, Russia
基金
俄罗斯基础研究基金会;
关键词
ORIENTATIONAL PHASE-TRANSITION; GROUP-THEORETICAL ANALYSIS; ELECTRONIC-STRUCTURE DATA; MULTIPLET STRUCTURES; ABSORPTION-SPECTRA; CRYSTAL-STRUCTURES; COMPLEX SPECTRA; (MF6)(2)C-60 M; COULOMB; STATES;
D O I
10.1070/RC2010v079n09ABEH004139
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Unique features of the electronic structure and spectra of the C-60 (I-h) fullerene and its ions related to the icosahedral symmetry are discussed. The so-called 'accidental' degeneracy of terms in the open electron shells g(N) and h(N) (corresponding to four- and fivefold degeneracy of molecular orbitals, respectively) and the abnormal ('non-Bethe') splitting of terms in the h(N) configuration are considered. The need to describe these terms arises in studies of ionized and excited states of the C-60 molecule and its derivatives. A novel approach to the description of C-60(m +/-) ions based on representation of the C-60 (I-h) fullerene as a (pseudo)atom of icosahedral symmetry is considered in detail. The approach involves an expansion of the molecular orbitals of C-60 in terms of the atomic orbitals centred at the origin (at the centre of the C-60 molecule) and a multiple expansion of the electron repulsion. The energy spectra of the fullerene and C-60(m +/-) ions, the magnetic moments and optical dipole transitions are considered. The results obtained are compared with those of ab initio calculations and with the available experimental data. The bibliography includes 119 references.
引用
收藏
页码:729 / 755
页数:27
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