In order to explore the structures and properties of copper-doped gold clusters,the structures,stabilities,electronic and spectral properties of bimetallic AunCu0/-(n=1-9)clusters were systematically analyzed according to the density functional theory.The lowest energy structrues were obtained at the B3LYP/Lanl2dz level based on the CALYPSO searching method.The results show that except for the three-dimensional structures for Au7Cu and Au8Cu-,the lowest energy structures favor two-dimensional structures.Moreover,AunCu0/-clusters can be obtained by adding one Au atom on the lowest energy structures of Aun-1Cu0/-.The stability studies indicated that Au5Cu and Au2Cu-have relatively strong stability in neutral and anionic serises,respectively.Magnetic properties analyses revealed the total magnetic moments of the closed shell systems are zero;the total magnetic moments keep a constant 1 μB for opened shell systems.The analyses of polarisability revealed that Au9Cu and Au9Cu-clusters have relativley stronger anisotropic response to the external field,while AuCu and Au3 Cu-clusters have relativley weaker anisotropic response to the external field.According to AdNDP analysis,the molecular shape is connected by σ-bonds,which contribute to the stability of doped systems.Based on the Multiwfn program,the photoelectron spectra,infrared spectra,Raman specta and UV-vis spectra were simulated and could help to identify the structures of AunCu0/-clusters in experiments.
关键词
密度泛函理论/卡利普索/双金属/电子特性/光学特性
Key words
density functional theory/CALYPSO/bimetallic/electronic properties/spectral properties
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