Computer calculations of stability of C70 fullerene intercalated by alkali metals

Robert Fabiański; Bogdan Kuchta; Lucyna Firlej

doi:10.1016/S0379-6779(99)00213-1

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Computer calculations of stability of C70 fullerene intercalated by alkali metals

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Computer calculations of stability of C70 fullerene intercalated by alkali metals

Robert Fabiański, Bogdan Kuchta et Lucyna Firlej

Synthetic metals, Vol.109(1-3), pp.133-137

01/03/2000

DOI: https://doi.org/10.1016/S0379-6779(99)00213-1

Résumé

C70 fullerenes and derivatives

Computer calculations

Calculations of the energy of alkali atoms placed in tetrahedral and octahedral voids in the fcc crystal lattice of C70 are presented. A comparison of stabilities of intercalated C60 and C70 has been done. An existence of the off-centre positions in the octahedral voids has been shown and discussed. A path of diffusion of alkali atoms (ions) into C70 structure has been proposed.

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Détails

Titre: Computer calculations of stability of C70 fullerene intercalated by alkali metals
Créateurs - sans rôle: Robert Fabiański - Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, Wroclaw 50-370, Poland
Bogdan Kuchta - Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, Wroclaw 50-370, Poland
Lucyna Firlej - Groupe de Dynamique des Phases Condensées, Université Montpellier II, Montpellier 34095, France
Détails de publication: Synthetic metals, Vol.109(1-3), pp.133-137
Éditeur: Elsevier B.V
Nombre de pages: 5
Identifiants: 99147529209311
Unité académique: Laboratoire Charles Coulomb - L2C
Langue: English
Type de ressource: Journal article