Title

Metallic Nitride azafullerenes: A Novel Class of Fullerenes with Interesting Electronic Properties

Document Type

Article

Publication Date

5-1-2011

Department

Chemistry and Biochemistry

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 N-n@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 LanSc3 N-n@C-80. 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. (C) 2011 Elsevier B. V. All rights reserved.

Publication Title

Chemical Physics Letters

Volume

508

Issue

40911

First Page

121

Last Page

124