Ultrasmall Size Silver Clusters:Molecular-like Structural Simulation and Absorption Spectra Calculation
In this work,the geometric structures,electronic structures,and absorption spectra of various neutral and positively charged ultrasmall size silver clusters([Agm]n+,m=2-8,n=0-2),have been investigated using densi-ty functional theory and time-dependent density functional theory.The simulation results demonstrate that the elec-tronic energy level structures and absorption spectra of the ultrasmall size silver clusters are influenced by multiple factors,including size,symmetry,open-shell and closed-shell systems,and electric charges of clusters.Further-more,average binding energy calculations indicate that an increase in the size of neutral ultrasmall size silver clus-ters results in a gradual enhancement in their stability.However,positively charged ultrasmall size silver clusters are subject to the parity oscillations phenomenon,which means that the dominant configuration in the anionic polyhedral network is not necessarily the lowest-energy configuration.This study has led to the construction of a database of the geometrical structures,electronic structures,and absorption spectra of ultrasmall size silver clusters.This dataset has been created to identify the characteristic luminescence of ultrasmall size silver clusters in specific configurations in fluorescent glasses.Furthermore,the database will provide theoretical support data for expanding the structural and spectroscopic studies of ultrasmall size silver clusters in other types of inorganic as well as organic ligands.
silver clustersdensity functional theorytime-dependent density functional theoryabsorption spectra
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