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Structural and Electronic Properties of Pristine and Ba‐Doped Clathrate‐Like Carbon Fullerenes
Author(s) -
Yang Jianjun,
Tse J. S.,
Yao Y.,
Iitaka T.
Publication year - 2007
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200701555
Subject(s) - cuboid , fullerene , doping , materials science , metal , carbon fibers , chemical physics , nanotechnology , computational chemistry , crystallography , condensed matter physics , chemistry , optoelectronics , physics , metallurgy , composite material , geometry , composite number , mathematics , organic chemistry
Endorsed doping : Calculations on the recently characterized cuboid C 60 fullerene (see picture) confirm that it is metallic. Doping of Ba atoms into the cage and interstitial sites of cuboid C 60 cages is shown theoretically to be energetically favorable. The changes in electronic properties that result from Ba doping suggest that cuboid C 60 might be an important electronic material for technological applications.
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