The electronic structure of small metallic clusters Part V: A SCF  CI calculation of the interaction of molecular hydrogen with a Li4 cluster

1981 ◽  
Vol 13 (3) ◽  
pp. 379-388 ◽  
Author(s):  
Piercarlo Fantucci ◽  
Gianfranco Pacchioni
Keyword(s):  
Electronic Structure ◽  
Molecular Hydrogen ◽  
Metallic Clusters ◽  
Ci Calculation

Applications of Simulated Annealing in Electronic Structure Studies of Metallic Clusters

1989 ◽  
pp. 79-85
Author(s):  
Mark R. Pederson ◽  
Michael J. Mehl ◽  
Barry M. Klein ◽  
Joseph G. Harrison
Keyword(s):  
Electronic Structure ◽  
Simulated Annealing ◽  
Metallic Clusters

Effect of sulphur vacancy on geometric and electronic structure of MoS2 induced by molecular hydrogen treatment at room temperature

RSC Advances ◽  
2013 ◽  
Vol 3 (40) ◽  
pp. 18424 ◽  
Author(s):  
Byung Hoon Kim ◽  
Min Park ◽  
Minoh Lee ◽  
Seung Jae Baek ◽  
Hu Young Jeong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Molecular Hydrogen ◽  
Room Temperature ◽  
Hydrogen Treatment ◽  
Sulphur Vacancy

Electronic structure of molecular hydrogen in MoS2 nanopores

2021 ◽  
Author(s):  
Murilo Kendjy ◽  
Andreia Luisa da Rosa ◽  
Th. Frauenheim
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Molecular Hydrogen ◽  
High Selectivity ◽  
Hydrogen Adsorption ◽  
Gas Sensing ◽  
First Principles Calculations ◽  
Dna Translocation ◽  
Metallic Behavior ◽  
Adsorption Energies

Abstract Atom controlled sub-nanometer MoS2 pores have been recently fabricated with promising applications, such gas sensing, hydrogen storage and DNA translocation. In this work we carried out first-principles calculations of hydrogen adsorption in tiny MoS2 nanopores. Some of the pores show metallic behavior whereas others have a sizeable band gap. Whereas adsorption of molecular hydrogen on bare pores are dominated by physisorption, adsorption in the nanopores show chemisorption behavior with high selectivity depending on the pore inner termination. Finally, we show that functionalization with copper atoms leads to does not improve dignificantly the adsorption energies of selected pores.selected pores.

Sign in / Sign up

Export Citation Format

Share Document