2 papers
cond-mat.mtrl-sci2003
Structural, electronic and magnetic properties of heterofullerenes C48B12
Rui-Hua Xie, Lasse Jensen, Garnett W. Bryant +2
Bonding, electric (hyper)polarizability, vibrational and magnetic properties of heterofullerene are studied by first-principles calculations. Infrared- a…
cond-mat.mtrl-sci2003
First-principles calculations of the structural, electronic, vibrational and magnetic properties of C_{60} and C_{48}N_{12}: a comparative study
Rui-Hua Xie, Garnett W. Bryant, Lasse Jensen +2
In this work, we perform first-principles calculations of the structural, electronic, vibrational and magnetic properties of a novel azafullerene. Full g…