Computational Study of PtNin (n=1-5) Nanoalloy Clusters

The broad application of metallic nanoalloy clusters in photovoltaic and optoelectronic systems has prompted a lot of curiosity in recent decade. Clusters formed among nickel and platinum are of significant interest because of its interesting optoelectronic and catalytic attributes. In this article, we have examined PtNi
n
(n=1-5) nanoalloy clusters through Density Functional Theory (DFT) technique. Electronic properties along with various physico-chemical characteristics of PtNi
n
clusters are analyzed. Result exhibits that variance in frontier orbitals (HOMO and LUMO) falls within 0.33 – 1.71 eV. NiPt and Ni
2
Pt have energy gap as 1.71 eV and 1.02 eV correspondingly, which could be utilized in optoelectronic systems. System NiPt generated maximum stability whereas maximum reactivity is established by Ni
5
Pt. Electronegativity for clusters NiPt and Ni
5
Pt display more than 3 eV, which reveal that these clusters have high intensity to attract electrons. Highest dipole moment is noted in case of NiPt. HOMO-LUMO gap as well as molecular hardness have a strong linear association (R
²
= 1) that supports our findings.