Theoretical insights of neutral, cationic and anionic [RePd]Z [Z = 1–8] nanoalloy clusters through CDFT approach

Abstract

Nanoalloy clusters have emerged as valuable materials for the building block of nanodevices. Bimetallic nanoalloy clusters exhibit the distinctive inimitable catalytic, optoelectronic and magnetic characteristics. In this report, neutral, cationic and anionic bimetallic [RePd]_Z [Z = 1–8] nanoalloy clusters are examined through density functional theory approach. Geometry optimization of [RePd] clusters is performed using Gaussian 16. Functional B3PW91/LANL2DZ is chosen to optimize the structure of [RePd]. Lowest energy structure and isomers of [RePd]_Z are identified. Relative stabilities, binding energy and \({\Delta}_{2}E\) of [RePd]_Z clusters is calculated. Binding energy rises with the value of Z, except at Z = 4. Magic number of relative stabilities is observed for [RePd]₅. HOMO-LUMO gap of [RePd]_Z, \({[RePd]}_{Z}^{+}\) and \({[RePd]}_{Z}^{-}\) clusters fluctuate from 0.978 to 1.552 eV, 0.564 to 2.033 eV and −0.769 to 1.119 eV, respectively. In case of neutral clusters, [HOMO-LUMO]_max and [HOMO-LUMO]_min are found at Z = 4 and Z = 6, respectively. CDFT-based descriptors are determined. [RePd]_Z clusters at Z = 4 exhibit largest VIP, hardness and electronegativity. Optical and thermochemical characteristics of [RePd] clusters are also studied. [RePd]_Z clusters displayed direct correlation between HOMO-LUMO and optical electronegativity whereas contrary relation among HOMO-LUMO and refractive index. Thermochemical parameters increase with the function of Z. Result exhibits that bimetallic [RePd] nanoalloy clusters may be suitable for applications in solar cells, nonlinear optical systems and building blocks for nanodevices.