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Role of the Partial Charge Transfer on the Chloride Adlayers on Au(100)
Author(s) -
Ávila Milagros,
Juárez María F.,
Santos Elizabeth
Publication year - 2020
Publication title -
chemelectrochem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.182
H-Index - 59
ISSN - 2196-0216
DOI - 10.1002/celc.202001228
Subject(s) - redistribution (election) , partial charge , chloride , charge (physics) , elementary charge , dipole , chemistry , charge density , chemical physics , adsorption , atomic physics , electrochemistry , work function , density of states , transfer (computing) , electrode , condensed matter physics , physics , electron , quantum mechanics , organic chemistry , politics , political science , parallel computing , computer science , law
We focused on a controversial old issue of the electrochemistry community, partial charge transfer reactions. We chose as paradigmatic example the adlayers of chloride on Au(100) electrodes. In the light of new developments we have investigated the nature of the bond of 84 different geometrical configurations and 102 single adsorption events for different coverages. In all the cases the adsorbed chloride is partially charged. The electronic properties of these adlayers are discussed on the basis of the analysis of dipole moments, electronic charge density redistribution, density of electronic states and changes in the work function.