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Electronic and magnetic properties of multishell Co nanowires coated with Cu
Baolin Wang, Xiaoshuang Chen, Guibin Chen +2
The structural, electronic, and magnetic properties of ultrathin Cu-coated Co nanowires have been studied by using empirical genetic algorithm simulations and a tight-binding …
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…
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…