Chuanyu Zhang

Density functional theory study of the geometrical and electronic structures of GenV(0,±1)(n=1–9) clusters

Geometrical and electronic properties of GenV(0,±1) clusters containing 1–9 Ge atoms and one V atom are calculated by using density functional theory (DFT) at the B3LYP level and the LanL2DZ basis sets. The growth pattern behavior, natural population analysis, relative stability, electronic property and magnetism of these clusters are discussed in detail. The calculation results of the geometrical show that the relative stable structures of GenV(0,±1) clusters adopt 3D structures from n = 3 to n = 9. The results of natural population analysis show that electrons transfer from the Ge atoms to the V atoms when n = 1–7 while the electrons transfer from the V atoms to the Ge atoms when n = 8–9. The GenV− clusters possess higher stability and the GeV±1, Ge3V±1, Ge5V±1, Ge7V±1, and Ge9V− have larger HOMO–LUMO gaps. Furthermore, the VIPs of GenV clusters show a reverse trend in contrast to the AIPs.

Geometries, stabilities, and electronic properties analysis in In n Ni(0,±1) clusters: Molecular modeling and DFT calculations*

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.