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.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1166/jnn.2013.6116 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Using electron paramagnetic resonance to map N@C₆₀ during high throughput processing.
Analyst
September 2014
Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, UK.
The endohedral fullerene molecule, N@C60, is a candidate for molecular spin qubits (quantum bits) and spin probes owing to its exceptional electron spin properties. Advancements in the processing of N@C60 are key to obtaining samples of high purity on a reasonable timescale. We investigate enrichment by high throughput processing (flow rate of 18 L h(-1) and operating pressure of 1.
View Article and Find Full Text PDFFullerene-rare gas mixed plasmas in an electron cyclotron resonance ion source.
Rev Sci Instrum
February 2014
Bio-Nano Electronics Research Centre, Toyo University, 2100 Kujirai, Kawagoe, Saitama 350-8585, Japan.
A synthesis technology of endohedral fullerenes such as Fe@C60 has developed with an electron cyclotron resonance (ECR) ion source. The production of N@C60 was reported. However, the yield was quite low, since most fullerene molecules were broken in the ECR plasma.
View Article and Find Full Text PDFIons colliding with clusters of fullerenes--decay pathways and covalent bond formations.
J Chem Phys
July 2013
Department of Physics, Stockholm University, S-106 91 Stockholm, Sweden.
We report experimental results for the ionization and fragmentation of weakly bound van der Waals clusters of n C60 molecules following collisions with Ar(2+), He(2+), and Xe(20+) at laboratory kinetic energies of 13 keV, 22.5 keV, and 300 keV, respectively. Intact singly charged C60 monomers are the dominant reaction products in all three cases and this is accounted for by means of Monte Carlo calculations of energy transfer processes and a simple Arrhenius-type [C60]n(+) → C60(+)+(n-1)C60 evaporation model.
View Article and Find Full Text PDFTuning the electronic properties of N@C60 molecule: a theoretical study.
J Nanosci Nanotechnol
February 2013
School of Materials and Chemical Engineering, Anhui University of Architecture, Hefei, Anhui 230022, China.
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.
View Article and Find Full Text PDFNitrogen-doped fullerene as a potential catalyst for hydrogen fuel cells.
J Am Chem Soc
March 2013
Department of Physics, Southern University and A&M College, Baton Rouge, Louisiana 70813, United States.
We examine the possibility of nitrogen-doped C60 fullerene (N-C60) as a cathode catalyst for hydrogen fuel cells. We use first-principles spin-polarized density functional theory calculations to simulate the electrocatalytic reactions on N-C60. The first-principles results show that an O2 molecule can be adsorbed and partially reduced on the N-C complex sites (Pauling sites) of N-C60 without any activation barrier.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!