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Theoretical investigations on geometrical and electronic structures of silver clusters
Author(s) -
Tsuneda Takao
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25577
Subject(s) - homo/lumo , excited state , ionization energy , density functional theory , binding energy , electron affinity (data page) , chemistry , range (aeronautics) , ionization , exciton , metal , atomic physics , electronic structure , molecular physics , computational chemistry , physics , materials science , molecule , condensed matter physics , ion , organic chemistry , composite material
Geometrical structures and ground and excited states of silver clusters are theoretically investigated using long‐range corrected (LC) density functional theory (DFT) calculations. The discrepancy between HOMO‐LUMO gaps and the vertical ionization potential minus vertical electron affinity values, which should be the same values, is explored to reveal the significance of long‐range exchange effects on the electronic states of metal clusters. The difference between HOMO‐LUMO gaps and HOMO‐LUMO excitation energies, which is called “exciton binding energy,” is also tested. As a result, it is found that the long‐range exchange effects are requisite in DFT calculations to quantitatively investigate the ground and excited states of metal clusters. © 2018 Wiley Periodicals, Inc.