Calculations of the Lu3N@C80 two-isomer equilibrium

被引：5

作者：

Slanina, Zdenek ^{[1
]}

Uhlik, Filip ^{[2
]}

Feng, Lai ^{[3
,4
]}

Akasaka, Takeshi ^{[1
]}

Lu, Xing ^{[1
]}

Adamowicz, Ludwik ^{[5
]}

机构：

[1] Huazhong Univ Sci & Technol, Sch Mat Sci & Engn, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R China

[2] Charles Univ Prague, Fac Sci, Dept Phys & Macromol Chem, Prague 2, Czech Republic

[3] Soochow Univ, Coll Phys Optoelect & Energy, Suzhou, Peoples R China

[4] Soochow Univ, Collaborat Innovat Ctr Suzhou Nano Sci & Technol, Suzhou, Peoples R China

[5] Univ Arizona, Dept Chem & Biochem, Tucson, AZ USA

来源：

FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES | 2019年 / 27卷 / 05期

关键词：

Clusterfullerenes; DFT and MP2 computations; isomeric populations; IPR fullerene cages; Gibbs-energy evaluations; Lu3N@C-80; metallofullerenes; RELATIVE STABILITIES; ENDOHEDRAL METALLOFULLERENES; THERMODYNAMIC PROPERTIES; CIRCULAR MOTION; METAL ATOMS; FULLERENES; SC3N-AT-C-80; COMPUTATIONS; ISOMERS; STATES;

D O I：

10.1080/1536383X.2018.1545224

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：

Computations of the relative concentrations are reported for the two isomers of Lu3N@C-80 experimentally known, i.e., produced by encapsulation into the isolated-pentagon-rule (IPR) C-80 cages with I-h and symmetries. The calculations are mostly based on the density-functional theory (DFT) treatments with the B3LYP functional. The inter-isomeric energetics is further refined with the MP2 perturbation method which places the endohedral higher in the potential energy by 16.9 kcal/mol. The isomeric populations are evaluated using the Gibbs energy in a broad temperature interval. The computations performed with the floating-encapsulate-model (FEM) treatment can reasonably reproduce the observed isomeric ratio, thus pointing out a need for adequate representation of the dynamic endohedral symmetry.

引用

页码：382 / 386

页数：5

共 57 条

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