Theoretical design of single-molecule NOR and XNOR logic gates by using transition metal dibenzotetraaza[14]annulenes

Wang Zi-Qun¹, Tang Fei¹, Dong Mi-Mi¹, Wang Ming-Lang¹, Hu Gui-Chao¹, Leng Jian-Cai², Wang Chuan-Kui^{1, †}, Zhang Guang-Ping^{1, ‡}

Spin-resolved PDOS of the left (labeled as L) and right (labeled as R) TM(BDTAA) molecules for (a) Fe(DBTAA) and (b) Co(DBTAA) junctions under P and AP spin configurations at zero bias voltage. The black triangles denote the spin-resolved eigenvalues of frontier molecular orbitals obtained by MPSH analysis.