Investigating the Temperature Dependence of Photoelectron Spectra in Karn Clusters: Insights into Stable Structures and Spectroscopic Properties
SSRN, ISSN: 1556-5068
2024
- 33Usage
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Article Description
This article investigates the temperature dependence of the photoelectron spectrum of a potassium atom adsorbed on a KArn rare gas cluster (n = 1-10). We employ a combined method of Monte Carlo with global optimization to simulate the geometries of KAr clusters in the excited 4p state at temperature T. Our ab initio model utilizes appropriate pseudopotentials for the K+ core electrons and Ar electrons, as well as core polarization potentials. Electronic energies and transition dipole moments are calculated for each selected geometry, enabling the simulation of the photoelectron spectrum. Our results demonstrate the impact of temperature on the spectral characteristics of photoelectrons emitted by the KAr system. At 5 K, stable structures accurately reproduce the experimental spectra. At higher temperatures, we observe broadening and shifting of spectral peaks, suggesting evaporation of argon atoms
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