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

Authors

Yan Ling, University of Southern Mississippi
Steven Stevenson, University of Southern Mississippi
Yong Zhang, University of Southern MississippiFollow

Document Type

Article

Publication Date

5-1-2011

Department

Chemistry and Biochemistry

School

Mathematics and Natural Sciences

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: La_nSc_{3 − 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 La_nSc_{3 − n}N@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.

Publication Title

Chemical Physics Letters

Volume

508

Issue

40911

First Page

121

Last Page

124

Recommended Citation

Ling, Y., Stevenson, S., Zhang, Y. (2011). Metallic Nitride Azafullerenes: A Novel Class of Fullerenes with Interesting Electronic Properties. Chemical Physics Letters, 508(40911), 121-124.
Available at: https://aquila.usm.edu/fac_pubs/8883