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

Abstract

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 <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">15</inf> 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 <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">14</inf> -Cr <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-S</inf> 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 <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">14</inf> -Cr <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-S</inf> may be a suitable option for further research and technological applications.