Tuning the electronic properties of N@C60 molecule: a theoretical study.

TitleTuning the electronic properties of N@C60 molecule: a theoretical study.
Publication TypeJournal Article
Year of Publication2013
AuthorsHuang J, Li Q, Yang J
JournalJournal of nanoscience and nanotechnology
Volume13
Issue2
Pagination1053-8
Date Published2013 Feb
Abstract

We used first-principle calculations to explore the electronic and transport properties of N@C60 molecule. The calculated results indicate that the N atom locates at either slight or significant off-center in C60 cage under various different chemical environments. The localized N atomic magnetic moment in N@C60 molecule is about 3.0 microB, which is not sensitive to the chemical environment, such as the carrier doping, the external electric field, and the molecule-substrate interaction. On the other hand, the magnetism of N@C60 can be effectively tuned by carrier doping and the cage chemical modification. The C60 cage with delocalized pi-electrons character demonstrates a significant shielding (about 80%) of the encapsulated N atom from the applied external electric field. We do not observe obvious transmission spin polarization in N@C60 molecular junctions and the transmission spectra of two spin channels are similar near the Fermi level.

DOI10.1111/tpj.12228
Alternate JournalJ Nanosci Nanotechnol