A. Vega

Ab Initio Study of the Structures, Bonding Interactions, and Thermal Stability of the Li-Decorated 2D Biphenylene Sheet

M. B. Torres, A. Lebon, Luis Enrique González, Luis Javier Gallego et autres

We performed an extensive study on the most stable structures, the electronic properties, and the thermal stability of the 2D biphenylene sheet decorated with Li atoms. Our structural results show that the Li storage capacity of biphenylene is much higher than that …

es, fr (code pays fourni par la source)

Usable hydrogen-storage capacities of Li-decorated borophene nanopores in charge-discharge cycles

A. Lebon, Baptiste Calvez, M. B. Torres, Luis Javier Gallego et autres

By combining density-functional theory and a quantum-thermodynamic model, we compute the usable hydrogen storage capacities of slit pores formed by two Li-decorated layers of the strongly anisotropic Pmmn8 borophene sheet. Our results show the important role played by the rotational degree of …

fr, es (code pays fourni par la source)

Li-decorated BC3 nanopores: Promising materials for hydrogen storage

I. Cabria, A. Lebon, M. B. Torres, Luis Javier Gallego et autres

es, fr (code pays fourni par la source)

Usable Hydrogen-Storage Capacities of Li-Decorated Borophene Nanopores in Charge-Discharge Cycles

A. Lebon, Baptiste Calvez, M. B. Torres, Luis Javier Gallego et autres

fr, es (code pays fourni par la source)

Li-decorated BC3 nanopores: Promising materials for hydrogen storage

I. Cabria, A. Lebon, M. B. Torres, Luis Javier Gallego et autres

In the quest of new absorbent for hydrogen storage, we investigate the capacities of slit pores formed by two BC3 sheets decorated with Li atoms. Their hydrogen storage capacities are determined using density-functional theory in conjunction with a quantum-thermodynamic model that allows …

Structural and electronic changes in the Ni 13 @Ag 42 nanoparticle under surface oxidation: the role of silver coating

R. H. Aguilera-del-Toro, F. Aguilera‐Granja, A. Vega

is covered by silver, we find a markedly robust behavior of the magnetic moment of the resulting nanoparticle, which remains nearly constant upon oxidation up to the rates explored, and the same holds for its overall reactivity. The obtained trends are rationalized …

es, mx (code pays fourni par la source)

CCDC 2293395: Experimental Crystal Structure Determination

Carolina Muñoz, A. Vega

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, …

CCDC 2292842: Experimental Crystal Structure Determination

Duval Donoso, Carolina Muñoz, Nicolás Aravena, A. Vega

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, …

CCDC 2292843: Experimental Crystal Structure Determination

Duval Donoso, Carolina Muñoz, Nicolás Aravena, A. Vega

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, …

CCDC 2249048: Experimental Crystal Structure Determination

David Villaman, A. Vega, Lucía Santa Maria de la Parra, Ignácio E. León et autres

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, …

CCDC 2249046: Experimental Crystal Structure Determination

David Villaman, A. Vega, Lucía Santa Maria de la Parra, Ignácio E. León et autres

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, …

CCDC 2249047: Experimental Crystal Structure Determination

David Villaman, A. Vega, Lucía Santa Maria de la Parra, Ignácio E. León et autres

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, …