Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread

Miao Zhenzhen¹, Cao Can², Zhang Bei¹, Duan Haiming^{1, †}, Long Mengqiu^{1, 2, ‡}

The geometry is optimized for the 3d TM-doped DNTs: (a) front, and (b) side view of the doped DNT. The grey and white balls refer to C and H atoms, and the red ball refers to the doping atoms, including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, respectively.