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contributor authorمسعود بزی جوانen
contributor authorناصر تجبرen
contributor authorمحمود رضائی رکن آبادیen
contributor authorمحمد بهدانیen
contributor authorMasoud Bezi Javanfa
contributor authorNasser Tajaborfa
contributor authorMahmood Rezaee Roknabadifa
contributor authorMohammad Behdanifa
date accessioned2020-06-06T14:35:25Z
date available2020-06-06T14:35:25Z
date issued2011
identifier urihttps://libsearch.um.ac.ir:443/fum/handle/fum/3403073?locale-attribute=en&show=full
description abstractTotal energy calculations of the C70 fullerene nano-cage doped with transition metals, (TM¼Fe and Co

atoms), endohedrally, exohedrally, and substitutionally were performed using density functional

theory with the generalized gradient approximation along 18 different paths inside and outside of

the fullerene. The most stable structures were determined with full geometry optimization near the

minimum of the binding energy curves of all the examined paths. The results reveal that for all stable

structures, the Co atom has a larger binding energy than the Fe atom. It is also found that for all

complexes additional peaks contributed by TM-3d, 4s, and 4p states appear in the highest occupied

molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap of the host cluster.

The mid-gap states are mainly due to the hybridization between TM-3d, 4s, and 4p orbitals and the

cage p orbitals. The magnetic moment of endohedrally and exohedrally doped Fe and Co atoms in the

C70 fullerene are preserved to some extent due to the interaction between the TM and C atoms of the

cage, in contrast to the completely quenched magnetic moments of the Fe and Co atoms in the C69TM

complex. Furthermore, Mulliken charge population analysis shows that overall charge transfer occurs

from TM atom to the cage.
en
languageEnglish
titleFirst principles calculations of C70 fullerene nano-cage doped with transitionen
typeJournal Paper
contenttypeExternal Fulltext
subject keywordsfullereneen
subject keywordstransition

metal
en
journal titlePhysica Een
journal titlePhysica Efa
pages1351-1359
journal volume43
journal issue7
identifier linkhttps://profdoc.um.ac.ir/paper-abstract-1021926.html
identifier articleid1021926


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