DFT study of potential energy surfaces and conical intersection structures of Rhenium(I) tricarbonyl diimine complexes

2014 ◽  
Vol 1043 ◽  
pp. 71-78 ◽  
Author(s):  
V.I. Baranovskii ◽  
D.A. Maltsev
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dft Study ◽  
Conical Intersection ◽  
Energy Surfaces ◽  
Diimine Complexes

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 Insights into the Photodecomposition of Azidomethyl Methyl Sulfide: A S2/S1 Conical Intersection on Nitrene Potential Energy Surfaces Leading to the Formation of S-Methyl-N-sulfenylmethanimine

2020 ◽  
Vol 124 (10) ◽  
pp. 1911-1921 ◽  
Author(s):  
Manuel Algarra ◽  
Juan Soto ◽  
Luis Pinto da Silva ◽  
M. Soledad Pino-González ◽  
J. Enrique Rodríguez-Borges ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Conical Intersection ◽  
Methyl Sulfide ◽  
Energy Surfaces
Sign in / Sign up

Export Citation Format

Share Document