Tailorable acceptor ${\mathrm{C}}_{60-n}{\mathrm{B}}_n$ and donor ${\mathrm{C}}_{60-m}{\mathrm{N}}_m$ pairs for molecular electronics

Rui-Hua Xie, Garnett W. Bryant, Jijun Zhao +3

Our first-principles calculations demonstrate that ${\mathrm{C}}_{60-n}{\mathrm{B}}_n$ and ${\mathrm{C}}_{60-m}{\mathrm{N}}_m$ molecules can be engineered as the acceptors and donors, respectively…