Structural and electronic properties of transition-metal chalcogenides Mo<sub>5</sub>S<sub>4</sub> nanowires

Structural and electronic properties of transition-metal chalcogenides Mo₅S₄ nanowires

Qiu Ming-Shuai¹, Guo Huai-Hong^{1, †}, Zhang Ye¹, Dong Bao-Juan², Ali Sajjad², Yang Teng^{2, ‡}

Band structure, density of states (DOS), and crystal COOP of (a) cap, (b) edge, and (c) C&E Mo₅S₄ nanowires. Positive value of COOP represents bonding states and negative anti-bonding states.