Endohedral metal-nitride cluster ordering in metallofullerene-NiII(OEP) complexes and crystals: a theoretical study

被引：22

作者：

Dubrovin, Vasilii ^{[1
]}

Gan, Li-Hua ^{[1
,2
]}

Buechner, Bernd ^{[1
]}

Popov, Alexey A. ^{[1
]}

Avdoshenko, Stanislav M. ^{[1
]}

机构：

[1] IFW Dresden, Helmholtzstr 20, D-01069 Dresden, Germany

[2] Southwest Univ, Sch Chem & Chem Engn, Chongqing 400715, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2019年 / 21卷 / 16期

基金：

欧盟地平线“2020”; 中国国家自然科学基金; 欧洲研究理事会;

关键词：

FLAT MOLECULAR-SURFACES; ROTATION;

D O I：

10.1039/c9cp00634f

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 ordering of endohedral clusterfullerenes Sc3N@C-80 and YSc2N@C-80 co-crystallized with Ni(OEP) and isolated complexes with Ni( OEP) have been investigated theoretically. Having used multiple orientations of M3N clusters inside the cages with Fibonacci sampling, we describe the effect of intermolecular interactions on the orientation of the endohedral cluster.

引用

页码：8197 / 8200

页数：4

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