La2C2@D5(450)-C100：计算出的封装高能量增益

IF 4.7 3区材料科学 Q1 ENGINEERING, ELECTRICAL & ELECTRONIC ACS Applied Electronic Materials Pub Date : 2024-07-18 DOI:10.3390/inorganics12070196

Z. Slanina, F. Uhlík, Takeshi Akasaka, Xing Lu, L. Adamowicz

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引用次数: 0

摘要

在 B3LYP/6-31G*∼SDD 水平上计算了簇状富勒烯 La2C2@D5(450)-C100 的结构和能量（包括对基集叠加误差的反拨校正），并证实了观察到的特征。与封装有关的大量能量增益（即每个封装原子 140 kcal/mol）解释了它的稳定性，这实际上高于以前在同类系统中发现的能量增益。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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.

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来源期刊

ACS Applied Electronic Materials Multiple-

CiteScore

7.20

自引率

4.30%

发文量

567

期刊介绍： ACS Applied Electronic Materials is an interdisciplinary journal publishing original research covering all aspects of electronic materials. The journal is devoted to reports of new and original experimental and theoretical research of an applied nature that integrate knowledge in the areas of materials science, engineering, optics, physics, and chemistry into important applications of electronic materials. Sample research topics that span the journal's scope are inorganic, organic, ionic and polymeric materials with properties that include conducting, semiconducting, superconducting, insulating, dielectric, magnetic, optoelectronic, piezoelectric, ferroelectric and thermoelectric. Indexed/Abstracted： Web of Science SCIE Scopus CAS INSPEC Portico