A DFT Investigation on Structural, Electric, and Thermodynamic Properties of Transition Metal (Cr, Mo, and W) Doped in Small Arsenic Cluster (As15)

Finding suitable doping locations on a nanocluster for a particular dopant is one of the major considerations that need to be completed before efficient doping can take place. The electric, thermodynamic and structural properties of the pure As
15
nanocluster along with the TM-doped variants in two distinct positions are investigated. The investigation confirms that side-position doping is more suitable than front-position doping. Also, doping of transition metals (Cr, Mo, and W) causes structural, thermodynamic, and electric stability to the arsenic nanocluster. Among all the doped nanoclusters, As
14
-Cr
-S
comprises the lowest average bond length of 2.65 Å and optimum average binding energy of -3.72 eV. Also, its other electric and thermodynamic properties certify its structural stability and potential reactivity. So, As
14
-Cr
-S
may be a suitable option for further research and technological applications.