Geometries, stabilities, and electronic properties analysis in In_nNi^（0,±1） clusters: Molecular modeling and DFT calculations

【摘要】 Density functional theory（DFT） with the B3 LYP method and the SDD basis set is selected to investigate In_nNi,In_nNi^-, and In_nNi⁺ （n = 1–14） 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 In_nNi clusters, which favors the three-dimensional structures for n = 3–14. The main configurations of the In_nNi 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 In₁₃ 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（E_g）, 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 In_nNi. Additionally, the natural population analysis of In_nNi⁽（0,±1）clusters is also discussed.更多还原

【Abstract】 Density functional theory（DFT） with the B3 LYP method and the SDD basis set is selected to investigate In_nNi,In_nNi^-, and In_nNi⁺ （n = 1–14） 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 In_nNi clusters, which favors the three-dimensional structures for n = 3–14. The main configurations of the In_nNi 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 In₁₃ 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（E_g）, 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 In_nNi. Additionally, the natural population analysis of In_nNi⁽（0,±1）clusters is also discussed.更多还原