Generation of full dimensional potential energy surfaces for atmospherically important charge transfer tetratomic complexes: the case of the OMgOO+ radical cation

2013 ◽  
Vol 15 (25) ◽  
pp. 10158 ◽  
Author(s):  
O. Yazidi ◽  
M. Hochlaf
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Radical Cation ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

scholarly journals DFT Study on Adsorption of Acetone and Toluene on Silicene

2020 ◽  
Vol 36 (1) ◽  
Author(s):  
Pham Trong Lam ◽  
Ta Thi Luong ◽  
Vo Van On ◽  
An Dinh Van
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adsorption Mechanism ◽  
Simulation Method ◽  
Dft Study ◽  
Gap Opening ◽  
Energy Surfaces ◽  
And Diffusion

In this work, we investigated the adsorption mechanism of acetone and toluene on the surface of silicene by the quantum simulation method. The images of the potential energy surfaces for different positions of the adsorbate on the silicene surface were explored by Computational DFT-based Nanoscope tool for determination of the most stable configurations and diffusion possibilities. The charge transfer in order of 0.2 – 0.3 electrons and the tunneling gap opening of 18 – 23 meV due to acetone and toluene, respectively, suggest that silicene is considerably sensitive with these VOCs and can be used as the material in the fabrication of reusable VOC sensors.

scholarly journals Potential energy surfaces of charge transfer states

2020 ◽  
Vol 118 (19-20) ◽  
pp. e1776903 ◽  
Author(s):  
Balázs Kozma ◽  
Romain Berraud-Pache ◽  
Attila Tajti ◽  
Péter G. Szalay
Keyword(s):  
Charge Transfer ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surfaces
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