Theoretical Study of Ptn (n = 2–7) Nanoclusters: A DFT Approach

Nanocluster is an important field of science and technology, which helps to investigate the advancement that subsists among the microscopic and macroscopic framework of materials. The study of transition metallic nanoclusters has drawn considerable attention recently. In the present work, density functional theory (DFT) paradigm is efficaciously applied to examine platinum Pt n ( n = 2–7) nanoclusters. Highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) energy gap of Pt n nanoclusters fluctuate among 0.259–1.275 eV. The data reveals that Pt 2 cluster exhibits maximum ionization potential, HOMO–LUMO energy gap, molecular hardness, and electronegativity, whereas it has minimum softness and electrophilicity index. System Pt 5 displays a minimum value for HOMO–LUMO energy gap and molecular hardness. However, Pt 5 cluster exhibits a maximum value of softness and electrophilicity index. Cluster Pt 7 possesses a minimum value of ionization potential and electronegativity, whereas it displays a maximum value of electron affinity. System Pt 6 exhibits minimum electron affinity and maximum dipole moment. The smaller electrophilicity index of Pt 2 cluster indicates potential for the stable cluster. The linear association among HOMO–LUMO gap and CDFT‐based parameters are examined. The HOMO–LUMO gap of the investigated platinum nanoclusters follows an even–odd alteration pattern.