5 papers
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…
Electronic, vibrational and magnetic properties of a novel C_{48}N_{12} aza-fullerene
Rui-Hua Xie, Garnett W. Bryant, Vedene H. Smith
We study the structural, electronic, vibrational and magnetic properties of a novel aza-fullerene using density functional theory and restricted Hartree-…
Raman scattering in C_{60} and C_{48}N_{12} aza-fullerene: First-principles study
Rui-Hua Xie, Garnett W. Bryant, Vedene H. Smith
We carry out large scale {\sl ab initio} calculations of Raman scattering activities and Raman-active frequencies (RAFs) in aza-fullerene. The results ar…
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…
Tailorable acceptor and donor pairs for molecular electronics
Rui-Hua Xie, Garnett W. Bryant, Jijun Zhao +3
Our first-principles calculations demonstrate that and molecules can be engineered as the acceptors and donors, respectively…