COMPUTER MODELING OF THE PROCESSES OF INTERACTION OF METAL ATOMS WITH THE FULLERENE C60 MOLECULE

In this work, the M@C60 complexes were studied, the highest interaction energy value was calculated for the Ni@C60 complex, which shows the corresponding thermodynamic stability of this complex. The highest Eint value of the Ni@C60 complex was determined to correlate very well with the shortest bond length, the M−C bond. The Eint values in the range from -3.59 to -8.54 eV were calculated for all the considered complexes, which additionally confirms the stability of the developed complexes.

Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2025-05-16
DOI
https://doi.org/10.5281/zenodo.15429685
Primary Topic
Fullerene Chemistry and Applications
Type
article
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article

COMPUTER MODELING OF THE PROCESSES OF INTERACTION OF METAL ATOMS WITH THE FULLERENE C60 MOLECULE

Zenodo (CERN European Organization for Nuclear Research)
Fullerene Chemistry and Applications
article

COMPUTER MODELING OF THE PROCESSES OF INTERACTION OF METAL ATOMS WITH THE FULLERENE C60 MOLECULE

article en

Abstract

In this work, the M@C60 complexes were studied, the highest interaction energy value was calculated for the Ni@C60 complex, which shows the corresponding thermodynamic stability of this complex. The highest Eint value of the Ni@C60 complex was determined to correlate very well with the shortest bond length, the M−C bond. The Eint values in the range from -3.59 to -8.54 eV were calculated for all the considered complexes, which additionally confirms the stability of the developed complexes.

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Fullerene Chemistry and Applications
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COMPUTER MODELING OF THE PROCESSES OF INTERACTION OF METAL ATOMS WITH THE FULLERENE C60 MOLECULE · Zenodo (CERN European Organization for Nuclear Research) (2025) | TGRS Research Map | TGRS