Documentos de José Mejía-López

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Mostrando 10 resultados de: 20

Charge transfer evidence in donor–acceptor single-walled carbon nanotubes filled with sexithiophene oligomers: Nanotube diameter dependence

Article

Abstract: Encapsulation of photoactive organic molecules inside single-walled carbon nanotubes (SWNTs) appears

Palabras claves:

Charge transfer, organic solar cells, Raman, sexithiophene, SWNTs

Autores:

Boutahir M., Chadli H., Chenouf J., Hermet P., José Mejía-López, Rahmani A.

Fuentes:

scopus

A charge optimized many-body potential for iron/iron-fluoride systems

Article

Abstract: A classical interatomic potential for iron/iron-fluoride systems is developed in the framework of th

Palabras claves:

Autores:

José Mejía-López, Romero A.H., Tangarife E.

Fuentes:

scopus

Ground state geometries and hysteresis loops of small granular ferrofluids as function of coating

Article

Abstract: A simple numerical algorithm to identify lowest energy configurations of a ferrofluid is presented.

Palabras claves:

Ferrofluids, Magnetic nanoparticles, Minimization techniques

Autores:

José Mejía-López, Romero A.H.

Fuentes:

scopus

First-principles study of electronic, vibrational, elastic, and magnetic properties of FeF <inf>2</inf> as a function of pressure

Article

Abstract: We report systematic ab initio calculations of the electronic band structure, phonon dispersion rela

Palabras claves:

Autores:

José Mejía-López, López-Moreno S., Muñoz A., Romero A.H., Roshchin I.V.

Fuentes:

scopus

First-principles study of pressure-induced structural phase transitions in MnF<inf>2</inf>

Article

Abstract: In this work we report a complete structural and magnetic characterization of crystalline MnF2 under

Palabras claves:

Autores:

José Mejía-López, López-Moreno S., Muñoz A., Romero A.H.

Fuentes:

scopus

First-principles theoretical investigation of monoatomic and dimer Mn adsorption on noble metal (111) surfaces

Article

Abstract: A theoretical investigation of the adsorption of Mn single atoms and dimers on the (111) surface of

Palabras claves:

Autores:

José Mejía-López, Morán-López J.L., Munoz F., Romero A.H.

Fuentes:

scopus

Force-constant model for the vibrational modes in black-phosphorene and phosphorene nanoribbons (PNRs)

Article

Abstract: We present in this paper, force constant model developed for Black phosphorene in order to reproduce

Palabras claves:

Black phosphorene, Force constant model, Phosphorene nanoribbons, Raman spectroscopy, Spectral moments method

Autores:

Abdelkader S.A.A., Boutahir M., Boutahir O., Chadli H., José Mejía-López, Lakhlifi S., Rahmani A.

Fuentes:

scopus

Encapsulation effect of π-conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single-walled carbon nanotubes

Article

Abstract: We developed a hybrid approach, combining the density functional theory, molecular mechanics, bond p

Palabras claves:

Charge transfer, CNTs, Raman spectroscopy, Thiophene

Autores:

Boutahir M., Chadli H., Chenouf J., Fakrach B., Hermet P., José Mejía-López, Rahmani A.

Fuentes:

scopus

Monoatomic and dimer Mn adsorption on the Au(111) surface from first principles

Article

Abstract: A theoretical study based on the density functional theory of the adsorption of Mn monomers and dime

Palabras claves:

Autores:

José Mejía-López, Morán-López J.L., Munoz F., Romero A.H.

Fuentes:

scopus

Low-energy configurations of Pt<inf>6</inf>Cu<inf>6</inf> clusters and their physical-chemical characterization: a high-accuracy DFT study

Article

Abstract: Based on a combination of many-body potentials, an analysis of the inertia tensors and a Density Fun

Palabras claves:

Autores:

José Mejía-López, Mazo-Zuluaga J., Velásquez É.A.

Fuentes:

scopus

Mostrando 10 resultados de: 20

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Palabras Claves

Charge transfer evidence in donor–acceptor single-walled carbon nanotubes filled with sexithiophene oligomers: Nanotube diameter dependence

A charge optimized many-body potential for iron/iron-fluoride systems

Ground state geometries and hysteresis loops of small granular ferrofluids as function of coating

First-principles study of electronic, vibrational, elastic, and magnetic properties of FeF <inf>2</inf> as a function of pressure

First-principles study of pressure-induced structural phase transitions in MnF<inf>2</inf>

First-principles theoretical investigation of monoatomic and dimer Mn adsorption on noble metal (111) surfaces

Force-constant model for the vibrational modes in black-phosphorene and phosphorene nanoribbons (PNRs)

Encapsulation effect of π-conjugated quaterthiophene on the radial breathing and tangential modes of semiconducting and metallic single-walled carbon nanotubes

Monoatomic and dimer Mn adsorption on the Au(111) surface from first principles

Low-energy configurations of Pt<inf>6</inf>Cu<inf>6</inf> clusters and their physical-chemical characterization: a high-accuracy DFT study