Geometries, stabilities, and electronic properties analysis in InnNi(0,±1) clusters: Molecular modeling and DFT calculations**Project supported by the Cultivating Program of Excellent Innovation Team of Chengdu University of Technology (Grant No. KYTD201704), the Cultivating Program of Middle-aged Backbone Teachers of Chengdu University of Technology (Grant No. 10912-KYGG201512), the National Natural Science Foundation of China (Grant No. 11404042), the Science Fund from

Abstract

Density functional theory (DFT) with the B3LYP method and the SDD basis set is selected to investigate InNi, InNi, and InNi (–14) clusters. For neutral and charged systems, several isomers and different multiplicities are studied with the aim to confirm the most stable structures. The structural evolution of neutral, cationic, and anionic InNi clusters, which favors the three-dimensional structures for n = 3 – 14. The main configurations of the InNi isomers are not affected by adding or removing an electron, the order of their stabilities is also nearly not affected. The obtained binding energy exhibits that the Ni-doped In cluster is the most stable species of all different sized clusters. The calculated fragmentation energy and the second-order energy difference as a function of the cluster size exhibit a pronounced even–odd alternation phenomenon. The electronic properties including energy gap , adiabatic electron affinity (AEA), vertical electron detachment energy (VDE), adiabatic ionization potential energy (AIP), and vertical ionization potential energy (VIP) are studied. The total magnetic moments show that the different magnetic moments depend on the number of the In atoms for charged InNi. Additionally, the natural population analysis of InNi clusters is also discussed.