La2C2@D5(450)-C100: Calculated High Energy Gain in Encapsulation-Reference-Cited by-同舟云学术

La2C2@D5(450)-C100: Calculated High Energy Gain in Encapsulation

Published:2024-07-18 Issue:7 Volume:12 Page:196
ISSN:2304-6740
Container-title:Inorganics
language:en
Short-container-title:Inorganics

Author:

Slanina Zdeněk¹²,Uhlík Filip³,Akasaka Takeshi²,Lu Xing²,Adamowicz Ludwik¹

Affiliation:

1. Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ 85721-0041, USA

2. State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China

3. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Albertov 6, 128 43 Prague, Czech Republic

Abstract

The structure and energetics of the clusterfullerene La2C2@D5(450)-C100 are calculated at the B3LYP/6-31G*∼SDD level (including counterpoise correction for the basis set superposition error), and the observed features are confirmed. Its stability is explained by substantial energy gain connected with the encapsulation, viz. 140 kcal/mol per atom of the encapsulate, actually higher than previously found for comparable systems.

Funder

National Natural Science Foundation of China

Hubei Provincial Natural Science Foundation of China

International Cooperation Key Project of Science and Technology Department of Shaanxi

Charles University Centre of Advanced Materials/CUCAM

MetaCentrum

CERIT-SC

Alexander von Humboldt-Stiftung and the Max-Planck-Institut für Chemie

Publisher

MDPI AG

Link

https://www.mdpi.com/2304-6740/12/7/196/pdf

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