A QUANTUM CHEMICAL STUDY OF THE Fe@C60 ENDOCOMPLEX

被引：12
作者：
Semenov, S. G. [1 ]
Bedrina, M. E. [2 ]
Makarova, M. V. [2 ]
Titov, A. V. [1 ,2 ]
机构：
[1] Konstantinov Petersburg Nucl Phys Inst, Kurchatov Inst, Natl Res Ctr, St Petersburg, Russia
[2] St Petersburg State Univ, St Petersburg, Russia
来源：
JOURNAL OF STRUCTURAL CHEMISTRY | 2017年 / 58卷 / 03期
基金：
俄罗斯科学基金会;
关键词：
Fe@C-60 endocomplex; ground and excited states; structure; Stone-Wales rearrangement; DFT; PBE0; ELECTRONIC-PROPERTIES; POPULATION ANALYSIS; GAS-PHASE; MOLECULES; C60; BUCKMINSTERFULLERENE; APPROXIMATION; ENERGY; STATE; C-60;
D O I：
10.1134/S0022476617030040
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
At the DFT (U) PBE0/cc-pVDZ level the structural parameters of a hypothetical Fe@C-60 endocomplex are determined. The (A(1)//C-3v)-Fe@C-60 state characterized by the electron spin square of 3.07 au, the free valence of 4.15, the dipole moment of 1.15 D, and the 172 pm Fe nuclear shift relative to the center of inertia of C-60 corresponds to the energy minimum. The Stone-Wales rearrangement in the quasi-triplet state increases the endocomplex energy by 1.56 eV and by 0.79 eV in the quasi-quintet state.
引用
收藏
页码：447 / 451
页数：5
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