Molecular Quantum Dot Cellular Automata Based on Diboryl Monoradical Anions

Field-effect transistor (FET)-based microelectronics is approaching its size limit due to unacceptable power dissipation and short-channel effects. Molecular quantum dot cellular automata (MQCA) is a promising transistorless paradigm that encodes binary information with bistable charge configurations instead of currents and voltages. However, it still remains a challenge to find appropriate candidate molecules for MQCA operation. Inspired by recent progress in boron radical chemistry, we theoretically predicted a series of new MQCA candidates built from diboryl monoradical anions. The unpaired electron resides mainly on one boron center and can be shifted to the other by an electrostatic stimulus, forming bistable charge configurations required by MQCA. By investigating various bridge units with different substitutions (ortho-, meta-, and para-), we suggested several candidate molecules that have potential MQCA applications