Electric Field Effects on the Adsorption, Charge Transfer and Vibrational State at Metal Electrodes: A DFT Study on H2O/Pt(111), H2O/Pt(100) and (H2O)2/Pt(111)

2001 ◽  
Vol 74 (6) ◽  
pp. 1021-1029 ◽  
Author(s):  
Tsukuru Ohwaki ◽  
Kazuhisa Kamegai ◽  
Koichi Yamashita
2017 ◽  
Vol 72 (1) ◽  
pp. 1-7 ◽  
Author(s):  
Hassan Sabzyan ◽  
Narges Sadeghpour

AbstractFirst principle density functional theory methods, local density and Perdew-Burke-Ernzerhof generalized gradient approximations with Goedecker pseudopotential (LDA-G & PBE-G), are used to study the electric field effects on the binding energy and atomic charges of bilayer graphene (BLG) at the Γ point of the Brillouin zone based on two types of unit cells (α and β) containing nC=8–32 carbon atoms. Results show that application of electric fields of 4–24 V/nm strengths reduces the binding energies and induces charge transfer between the two layers. The transferred charge increases almost linearly with the strength of the electric field for all sizes of the two types of unit cells. Furthermore, the charge transfer calculated with the α-type unit cells is more sensitive to the electric field strength. The calculated field-dependent contour plots of the differential charge densities of the two layers show details of charge density redistribution under the influence of the electric field.


2021 ◽  
Vol 103 (14) ◽  
Author(s):  
Lina Chen ◽  
Yaoyu Gu ◽  
Kaiyuan Zhou ◽  
Zishuang Li ◽  
Liyuan Li ◽  
...  

2018 ◽  
Vol 58 (6-8) ◽  
pp. 465-470
Author(s):  
L. Valade ◽  
A. Ekedahl ◽  
P. Ghendrih ◽  
Y. Sarazin ◽  
Y. Asahi ◽  
...  

Sign in / Sign up

Export Citation Format

Share Document