Computations on three isomers of La@C74

Zdeněk Slanina; Filip Uhlík; Shyi Long Lee; Ludwik Adamowicz; Shigeru Nagase

doi:10.1002/qua.21648

Computations on three isomers of La@C₇₄

Zdeněk Slanina
, Filip Uhlík
, Shyi Long Lee
, Ludwik Adamowicz
, Shigeru Nagase

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

15 Scopus citations

Abstract

Density-functional theory calculations are presented for La@C₇₄, where C₇₄ is either the IPR (isolated pentagon rule) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms, and it is shown that the IPR-based endohedral prevails at relevant temperatures in agreement with the observation.

Original language	English (US)
Pages (from-to)	2636-2640
Number of pages	5
Journal	International Journal of Quantum Chemistry
Volume	108
Issue number	14
DOIs	https://doi.org/10.1002/qua.21648
State	Published - 2008

Keywords

DFT computations
Gibbs-energy evaluations
Metallofullerenes
Nanoscience
Optimized syntheses
Stability islands

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

Access to Document

10.1002/qua.21648

Cite this

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abstract = "Density-functional theory calculations are presented for La@C74, where C74 is either the IPR (isolated pentagon rule) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms, and it is shown that the IPR-based endohedral prevails at relevant temperatures in agreement with the observation.",

keywords = "DFT computations, Gibbs-energy evaluations, Metallofullerenes, Nanoscience, Optimized syntheses, Stability islands",

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AU - Lee, Shyi Long

AU - Adamowicz, Ludwik

AU - Nagase, Shigeru

PY - 2008

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KW - DFT computations

KW - Gibbs-energy evaluations

KW - Metallofullerenes

KW - Nanoscience

KW - Optimized syntheses

KW - Stability islands

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