Bader charge analysis

ES Erfan Shirzadi
QJ Qiu Jin
AZ Ali Shayesteh Zeraati
RD Roham Dorakhan
TG Tiago J. Goncalves
JA Jehad Abed
BL Byoung-Hoon Lee
AR Armin Sedighian Rasouli
JW Joshua Wicks
JZ Jinqiang Zhang
PO Pengfei Ou
VB Victor Boureau
SP Sungjin Park
WN Weiyan Ni
GL Geonhui Lee
CT Cong Tian
DM Debora Motta Meira
DS David Sinton
SS Samira Siahrostami
ES Edward H. Sargent
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The electronic charge of Cu sites was investigated by Bader charge analysis. Charge on Cu atom is calculated by the difference between the valence electron number (NValence) of Cu and the calculated Bader charges of Cu, as follows:

Deficiency of electron on surface Cu atoms in thiolated Cu are characterized by positive charges varying from +0.05 e to +0.11 e, while negative charge of −0.02 e on pristine Cu was observed. The Bader charge analysis well explains the observed stronger CO bond to thiolated Cu due to the formation of electron deficient copper upon thiolation.

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