Metallic nitride azafullerenes: A novel class of fullerenes with interesting electronic properties

Yan Ling, Steven Stevenson, Yong Zhang

Research output: Contribution to journalArticlepeer-review

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Abstract

Following a recent report of the successful facile synthesis of one metallic nitride azafullerene (MNAF), a quantum chemical investigation was reported here on a series of MNAFs: LanSc3- nN@C79N, (n = 0, 1, 2, 3), in which La and Sc represent the largest and smallest transition metals that can form stable endohedral metallofullerenes. Their steric effects have similar trends compared to the corresponding metallic nitride fullerenes (MNFs) as LanSc 3-nN@C80. However, molecular orbital studies suggest for the first time that MNAFs have excellent electronic properties compared to MNFs and other azafullerenes including C59N, which was recently used in building n-type electronic devices.

Original languageEnglish
Pages (from-to)121-124
Number of pages4
JournalChemical Physics Letters
Volume508
Issue number1-3
DOIs
StatePublished - 18 May 2011

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