A theoretical study of the stability and electronic properties of GenRu (n = 2–10) clusters and their sensitivity toward SO2 adsorption

2020 ◽  
Vol 31 (6) ◽  
pp. 2341-2353
Author(s):  
Abdel-Ghani Boudjahem ◽  
Mouhssin Boulbazine ◽  
Meryem Derdare
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
So2 Adsorption ◽  
The Stability

Theoretical Study of the Stability and Electronic Properties of HgMnTe Alloys

2019 ◽  
Vol 256 (12) ◽  
pp. 1800531 ◽  
Author(s):  
Luiz Claudio de Carvalho ◽  
Orlando José Silveira ◽  
Horácio Wagner Leite Alves
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
The Stability

Theoretical Study of Copper (II) Oxide Clusters and their Interaction with CO

2014 ◽  
Vol 709 ◽  
pp. 358-363
Author(s):  
Elena Koblova ◽  
Alexander Yu. Ustinov ◽  
Oleg Shcheka
Keyword(s):  
Metal Oxide ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Dft Method ◽  
Oxide Surface ◽  
Active Centers ◽  
Metal Oxide Surface ◽  
Exchange Correlation ◽  
The Stability

Copper (II) oxide clusters (CuO)nwith n = 1 – 4, 6 have been calculated by DFT method with the exchange-correlation functional B3LYP. The structural, energy and electronic properties have been studied. Much attention was given to the interaction between CO and active centers of the clusters. The most probable orientation of CO on the metal oxide surface has been determined and the stability of clusters has been evaluated.

scholarly journals Theoretical study of the influence of doped niobium on the electronic properties of CsPbBr3

2021 ◽  
Vol 3 (7) ◽  
pp. 1910-1916
Author(s):  
Xingyou Liang ◽  
Xuefeng Ren ◽  
Shuzhang Yang ◽  
Lizhao Liu ◽  
Wei Xiong ◽  
...  
Keyword(s):  
Solar Cells ◽  
Electronic Properties ◽  
Power Conversion Efficiency ◽  
Conversion Efficiency ◽  
Theoretical Study ◽  
Power Conversion ◽  
Perovskite Solar Cells ◽  
Long Term Stability ◽  
The Stability

CsPbBr3 is an excellent material for improving the stability of perovskite solar cells (PSCs). Doping a certain concentration of Nb in CsPbBr3 will greatly improve the power conversion efficiency and long-term stability.

Structural, vibrational and electronic properties of α′-Ga2S3 under compression

2021 ◽  
Author(s):  
S. Gallego-Parra ◽  
R. Vilaplana ◽  
O. Gomis ◽  
E. Lora da Silva ◽  
A. Otero-de-la-Roza ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Low Pressure ◽  
Electron Pairs ◽  
System P ◽  
Pressure Phase

We report a joint experimental and theoretical study of the low-pressure phase of α′-Ga2S3 under compression. The structural, vibrational, topological and electronic properties have been evaluated to reveal the relevance of the vacancy channels and the single and double lone electron pairs in the pressure behaviour of this system.

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