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

Zdeněk Slanina; Filip Uhlík; Takeshi Akasaka; Xing Lu; Ludwik Adamowicz

doi:10.3390/inorganics12070196

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

Zdeněk Slanina, Filip Uhlík, Takeshi Akasaka, Xing Lu, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

Abstract

The structure and energetics of the clusterfullerene La₂C₂@ (Formula presented.) (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.

Original language	English (US)
Article number	196
Journal	Inorganics
Volume	12
Issue number	7
DOIs	https://doi.org/10.3390/inorganics12070196
State	Published - Jul 2024

Keywords

clusterfullerenes
LaC@D(450)-C
metallofullerenes
quantum-chemical calculations
theory-experiment comparisons

ASJC Scopus subject areas

Inorganic Chemistry

Access to Document

10.3390/inorganics12070196

Cite this

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abstract = "The structure and energetics of the clusterfullerene La2C2@ (Formula presented.) (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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T1 - La2C2@D5(450)-C100

T2 - Calculated High Energy Gain in Encapsulation

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Akasaka, Takeshi

AU - Lu, Xing

AU - Adamowicz, Ludwik

PY - 2024/7

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N2 - The structure and energetics of the clusterfullerene La2C2@ (Formula presented.) (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.

AB - The structure and energetics of the clusterfullerene La2C2@ (Formula presented.) (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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KW - LaC@D(450)-C

KW - metallofullerenes

KW - quantum-chemical calculations

KW - theory-experiment comparisons

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