Electronic structure of endohedral fullerenes An@C28 (An=Th-Md)

被引：32
|
作者：
Ryzhkov, Mikhail V. [1 ]
Ivanovskii, Alexander L. [1 ]
Delley, Bernard [2 ]
机构：
[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620990, Russia
[2] Paul Scherrer Inst WHGA 123, CH-5232 Villigen, Switzerland
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 985卷
基金：
俄罗斯基础研究基金会;
关键词：
Fullerenes; Ab initio methods; Relativistic calculations; POLYATOMIC-MOLECULES; C-28; FULLERENE; STABILIZATION; NANOPARTICLES; GEOMETRY; DENSITY; URANIUM; ATOMS;
D O I：
10.1016/j.comptc.2012.01.037
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 geometry optimization of the neutral molecules An@C-28 (An = Th - Md) was carried out using the DFT based Dmol(3) method. For the calculations of electronic structure of these complexes we used the fully relativistic discrete variational method (RDV). The systems containing Th, Pa, U, Np and Pu have considerable energetic stability. It was found, that the 5f-orbitals contribution to chemical bonding is close to that of the 6d-states for the first half of An@C-28 row. The effective charges on the atoms were calculated using integral scheme incorporated in RDV and Hirshfeld procedure of DMol(3). (C) 2012 Elsevier B.V. All rights reserved.
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页码：46 / 52
页数：7
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