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Calculated relative populations for the Eu@C84 isomers

Authors :
Zdeněk Slanina
Xing Lu
Takeshi Akasaka
Lipiao Bao
Filip Uhlík
Ludwik Adamowicz
Source :
Fullerenes, Nanotubes and Carbon Nanostructures. 29:144-148
Publication Year :
2020
Publisher :
Informa UK Limited, 2020.

Abstract

Relative populations of eight low-potential-energy IPR (isolated-pentagon-rule) isomers of Eu@C84 are computed using the Gibbs energy based on the B2PLYPD/SDD potential energy. The calculations agr...

Subjects

Subjects :
Physics
Organic Chemistry
Thermodynamics
02 engineering and technology
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Potential energy
Atomic and Molecular Physics, and Optics
0104 chemical sciences
Gibbs free energy
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symbols
General Materials Science
Physical and Theoretical Chemistry
0210 nano-technology

Details

ISSN :
15364046 and 1536383X
Volume :
29
Database :
OpenAIRE
Journal :
Fullerenes, Nanotubes and Carbon Nanostructures
Accession number :
edsair.doi...........3e2d0d5b4e927b5efcf5213a4a6bbe79
Full Text :
https://doi.org/10.1080/1536383x.2020.1817900
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