Search Results - "Hernández Cocoletzi, Gregorio"

Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations by Comparán Padilla, Víctor Eduardo, Romero de la Cruz, María Teresa, Ávila Alvarado, Yuliana Elizabeth, García Díaz, Reyes, Rodríguez García, Carlos Eduardo, Hernández Cocoletzi, Gregorio

“…Studies of hydrogen sulfide (H 2 S) and ammonia (NH 3 ) adsorption on phosphorus (P) and silicon (Si) doped graphene are performed by ab initio calculations…”
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New Cap-Holed AlP, GaP, and InP Nanotubes by Mendoza-Báez, Raúl, García-Toral, Dolores, Rivas-Silva, Juan Francisco, Camposeco, Akari Narayama Sosa, Gómez, Sandra Esteban, Cocoletzi, Gregorio Hernández, Flores-Riveros, Antonio

“…The structural, vibrational, and electronic properties of new inorganic X-phosphide nanotubes (ch-XPNT), with X = Al, Ga, or In and chirality of (5,5), are…”
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DFT studies of the phenol adsorption on boron nitride sheets by Galicia Hernández, Jose Mario, Cocoletzi, Gregorio Hernández, Anota, Ernesto Chigo

“…We perform first principles total energy calculations to investigate the atomic structures of the adsorption of phenol (C 6 H 5 OH) on hexagonal boron nitride…”
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Investigating the electronic properties of silicon nanosheets by first-principles calculations by Chigo Anota, Ernesto, Bautista Hernández, Alejandro, Castro, Miguel, Hernández Cocoletzi, Gregorio

“…Using first-principles total energy calculations within the density functional theory (DFT), we investigated the electronic and structural properties of…”
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Efficient NO2 removal induced by transition-metal doped and co-doped graphene: An ab-initio study by Camarillo-Salazar, Erika, Garcia-Diaz, Reyes, Avila-Alvarado, Yuliana, Guerrero-Sanchez, J., Hernández Cocoletzi, Gregorio, Romero de la Cruz, María Teresa

“…[Display omitted] •Systems with Ti have the largest adsorption energy: 2Ti > PtTi > Ti.•Löwdin charge shows transfer from the dopant to graphene and…”
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DFT study for OH radical formation on SrTiO3(001) surface and the effect of Bi by Garcia-Diaz, Reyes, Romero de la Cruz, María Teresa, Ochoa Valiente, Raúl, Guerrero-Sanchez, J., Hernández Cocoletzi, Gregorio

“…Density functional theory (DFT) calculations were performed in order to explore the hydroxyl radical (OH) formation on pristine and bismuth (Bi) deposited on…”
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Ab initio study of the adsorption and dissociation of NO2 on pristine and Cu decorated ZnO(0001)-3 × 3 by Camarillo-Salazar, Erika, Garcia-Diaz, Reyes, Avila-Alvarado, Yuliana, Guerrero-Sanchez, J., Romero de la Cruz, María Teresa, Hernández Cocoletzi, Gregorio

“…[Display omitted] •DFT results suggest that NO2 adsorption is possible on pristine and Cu decorated ZnO.•Activation energies show that NO2 first dissociation…”
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Electronic properties of functionalized (5,5) beryllium oxide nanotubes by Chigo Anota, Ernesto, Cocoletzi, Gregorio Hernández

“…•Introducing the interaction between BeO nanotubes with OH using DFT.•Chemisorption maintains the semiconductor character of the nanotube.•(5,5) BeO nanotubes…”
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Ab initio study of the adsorption of SO2 on single-atom Cu-decorated ZnO(0001) surface by Camarillo-Salazar, Erika, Garcia-Diaz, Reyes, Romero de la Cruz, María Teresa, Avila-Alvarado, Yuliana, Fernandez-Escamilla, H. N., Guerrero-Sanchez, J., Hernández Cocoletzi, Gregorio

“…Context The World Health Organization has cataloged sulfur dioxide (SO 2 ) as harmful for the human health and the environment. It also contributes to generate…”
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Structural Stability and Electronic Properties of Boron Phosphide Nanotubes: A Density Functional Theory Perspective by García-Toral, Dolores, Mendoza-Báez, Raúl, Chigo-Anota, Ernesto, Flores-Riveros, Antonio, Vázquez-Báez, Víctor M., Cocoletzi, Gregorio Hernández, Rivas-Silva, Juan Francisco

“…Based on the Density Functional Theory (DFT) calculations, we analyze the structural and electronic properties of boron phosphide nanotubes (BPNTs) as…”
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Influence of point defects on the electronic properties of boron nitride nanosheets by Anota, Ernesto Chigo, Gutiérrez, Ramses E. Ramírez, Morales, Alejandro Escobedo, Cocoletzi, Gregorio Hernández

“…Density functional theory was utilized to study the electronic properties of boron nitride (BN) sheets, taking into account the presence of defects. The…”
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First principles studies of the graphene-phenol interactions by Hernández, José M. Galicia, Anota, Ernesto Chigo, de la Cruz, María T. Romero, Melchor, Minerva González, Cocoletzi, Gregorio Hernández

“…Studies of the interaction between phenol and intrinsic graphene, as well as phenol and aluminum doped graphene layer are performed using first principles…”
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Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description by Anota, Ernesto Chigo, Cocoletzi, Gregorio Hernández, Tapia, Andres Manuel Garay

“…Ab-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride…”
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Molecular beam epitaxy and crystal structure of majority a-plane-oriented and substrate-strained Mn3Sn thin films grown directly on sapphire (0001) by Upadhyay, Sneha, Erickson, Tyler, Hall, Hannah, Shrestha, Ashok, Ingram, David C., Sun, Kai, Moreno Hernandez, Juan Carlos, Hernandez Cocoletzi, Gregorio, Takeuchi, Noboru, Smith, Arthur R.

“…The Kagome antiferromagnet Mn 3Sn has garnered much attention due to the presence of exciting properties such as anomalous Hall and Nernst effects. This paper…”
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A DFT investigation: High-capacity hydrogen storage in metal-decorated doped germanene by Sosa, Akari Narayama, Cid, Brandom Jhoseph, Miranda, Álvaro, Pérez, Luis Antonio, Cocoletzi, Gregorio Hernández, Cruz-Irisson, Miguel

“…Germanene is a two-dimensional nanomaterial that has been successfully synthesized and has promising applications in sensing and energy storage. Recent…”
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Tuning the half-metallicity in reconstructed CrN (111) surfaces by Hernández, Juan C. Moreno, Ponce-Pérez, Rodrigo, Cocoletzi, Gregorio Hernández, Hoat, Do Minh, Takeuchi, Noboru

“…•The CrN (111) surface is studied considering two different terminations.•The surfaces formation energies show the existence of two surface reconstructions:…”
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Spin Coupling in the Initial Stages of the Zinc‐Blende MnN Growth on the CrN (111) Surface by Moreno‐Hernández, Juan Carlos, Ponce‐Pérez, Rodrigo, Hernández Cocoletzi, Gregorio, Takeuchi, Noboru

“…Spin‐polarized first‐principles calculations are carried out to study the structural, electronic, and magnetic properties of the MnN growth on the CrN (111)…”
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Ab initio study of the adsorption of SO 2 on single-atom Cu-decorated ZnO(0001) surface by Camarillo-Salazar, Erika, Garcia-Diaz, Reyes, Romero de la Cruz, María Teresa, Avila-Alvarado, Yuliana, Fernandez-Escamilla, H N, Guerrero-Sanchez, J, Hernández Cocoletzi, Gregorio

“…The World Health Organization has cataloged sulfur dioxide (SO ) as harmful for the human health and the environment. It also contributes to generate acid…”
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Accommodating a hexagonal ζ- phase Mn2N film on a cubic MgO (001) substrate by Shrestha, Ashok, Hernandez, Juan Carlos Moreno, Abbas, Ali, Cocoletzi, Gregorio Hernandez, Takeuchi, Noboru, Ingram, David C., Smith, Arthur R.

“…The thin films of c-plane dominated hexagonal ζ- phase Mn2N were successfully grown on a cubic MgO (001) substrate directly using plasma-assisted molecular…”
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Accommodating a hexagonal ζ- phase Mn2N film on a cubic MgO (001) substrate by Shrestha, Ashok, Hernandez, Juan Carlos Moreno, Abbas, Ali, Cocoletzi, Gregorio Hernandez, Takeuchi, Noboru, Ingram, David C., Smith, Arthur R.

“…The thin films of c-plane dominated hexagonal ζ-phase Mn2N were successfully grown on a cubic MgO (001) substrate directly using plasma-assisted molecular beam…”
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