La2C2@D5(450)-C100：计算出的封装高能量增益

IF 3.1 4区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR Inorganics 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

Inorganics Chemistry-Inorganic Chemistry

CiteScore

2.80

自引率

10.30%

发文量

193

审稿时长

6 weeks

期刊介绍： Inorganics is an open access journal that covers all aspects of inorganic chemistry research. Topics include but are not limited to: synthesis and characterization of inorganic compounds, complexes and materials structure and bonding in inorganic molecular and solid state compounds spectroscopic, magnetic, physical and chemical properties of inorganic compounds chemical reactivity, physical properties and applications of inorganic compounds and materials mechanisms of inorganic reactions organometallic compounds inorganic cluster chemistry heterogenous and homogeneous catalytic reactions promoted by inorganic compounds thermodynamics and kinetics of significant new and known inorganic compounds supramolecular systems and coordination polymers bio-inorganic chemistry and applications of inorganic compounds in biological systems and medicine environmental and sustainable energy applications of inorganic compounds and materials MD