Relativistic and nonrelativistic structures, stabilities and electronic properties of small neutral gold clusters
作者： Mahnaz Jabbarzadeh Sani , Ali Heidar Pakiari
DOI: 10.1016/J.COMPTC.2018.05.009
关键词:
摘要: Abstract This work uses the nonrelativistic and scalar-relativistic second-order Douglas-Kroll-Hess (DKH2) Hamiltonians together with all-electron basis sets to determine structures, stabilities electronic properties of small neutral gold clusters, Aun (n ≤ 6). Several levels theory including DKH2-M06HF/TZP-DKH, DKH2-B3LYP/TZP-DKH DKH2-B3LYP/DZP-DKH along B3LYP/DZP are used calculate static polarizabilities, polarizability anisotropies, second difference cluster energies, fragmentation binding highest occupied-lowest unoccupied (HOMO-LUMO) energy gaps, ionization potentials electron affinities clusters. We find that vertical adiabatic in good agreement experimental data at level theory, while best bond length geometries obtained DKH2-M06HF/TZP-DKH level.
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