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Tuning the electronic properties of N@C60 molecule: a theoretical study.
|Title||Tuning the electronic properties of N@C60 molecule: a theoretical study.|
|Publication Type||Journal Article|
|Year of Publication||2013|
|Authors||Huang J, Li Q, Yang J|
|Journal||Journal of nanoscience and nanotechnology|
|Date Published||2013 Feb|
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.
|Alternate Journal||J Nanosci Nanotechnol|