Tomás Alonso-Lanza
Spanish National Research Council
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Featured researches published by Tomás Alonso-Lanza.
Physical Chemistry Chemical Physics | 2016
Tomás Alonso-Lanza; Andrés Ayuela; Faustino Aguilera-Granja
We describe the structural and electronic properties of graphene doped with substitutional impurities of 4d and 5d transition metals. The adsorption energies and distances for 4d and 5d metals in graphene show similar trends for the later groups in the periodic table, which are also well-known characteristics of 3d elements. However, along earlier groups the 4d impurities in graphene show very similar adsorption energies, distances and magnetic moments to the 5d ones, which can be related to the influence of the 4d and 5d lanthanide contraction. Surprisingly, within the manganese group, the total magnetic moment of 3 μB for manganese is reduced to 1 μB for technetium and rhenium. We find that compared with 3d elements, the larger size of the 4d and 5d elements causes a high degree of hybridization with the neighbouring carbon atoms, reducing spin splitting in the d levels. It seems that the magnetic adjustment of graphene could be significantly different if 4d or 5d impurities are used instead of 3d impurities.
ChemPhysChem | 2015
Tomás Alonso-Lanza; Andrés Ayuela; Faustino Aguilera-Granja
We carried out density functional calculations to study the adsorption of Co13 clusters on graphene. Several free isomers were deposited at different positions with respect to the hexagonal lattice nodes, allowing us to study even the hcp 2d isomer, which was recently obtained as the most stable one. Surprisingly, the Co13 clusters attached to graphene prefer icosahedron-like structures in which the low-lying isomer is much distorted; in such structures, they are linked with more bonds than those reported in previous works. For any isomer, the most stable position binds to graphene by the Co atoms that can lose electrons. We find that the charge transfer between graphene and the clusters is small enough to conclude that the Co-graphene binding is not ionic-like but chemical. Besides, the same order of stability among the different isomers on doped graphene is kept. These findings could also be of interest for magnetic clusters on graphenic nanostructures such as ribbons and nanotubes.
Physical Chemistry Chemical Physics | 2017
Jhon W. González; Tomás Alonso-Lanza; F. Delgado; F. Aguilera-Granja; Andrés Ayuela
Organometallic clusters based on transition metal atoms are interesting because possible applications in spintronics and quantum information. In addition to the enhanced magnetism at the nanoscale, the organic ligands may provide a natural shield again unwanted magnetic interactions with the matrices required for applications. Here we show that the organic ligands may lead to non-collinear magnetic order as well as the expected quenching of the magnetic moments. We use different density functional theory (DFT) methods to study the experimentally relevant three cobalt atoms surrounded by benzene rings (Co
Journal of Physical Chemistry C | 2017
Tomás Alonso-Lanza; Ángel Mañanes; Andrés Ayuela
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arXiv: Materials Science | 2018
Tomás Alonso-Lanza; Jhon W. González; Faustino Aguilera-Granja; Andrés Ayuela
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arXiv: Materials Science | 2017
Tomás Alonso-Lanza; Jhon W. González; Faustino Aguilera Granja; Andrés Ayuela
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Physical Review Materials | 2017
Tomás Alonso-Lanza; Faustino Aguilera-Granja; Jhon W. González; Andrés Ayuela
). We found that the benzene rings induce a ground state with non-collinear magnetization, with the magnetic moments localized on the cobalt centers and lying on the plane formed by the three cobalt atoms. We further analyze the magnetism of such a cluster using an anisotropic Heisenberg model where the involved parameters are obtained by a comparison with the DFT results. These results may also explain the recent observation of null magnetic moment of Co
Archive | 2017
Tomás Alonso-Lanza; Jhon W. González; Faustino Aguilera-Granja; Andrés Ayuela
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Archive | 2017
Tomás Alonso-Lanza; Ángel Mañanes; Andrés Ayuela
Bz
Journal of Physical Chemistry C | 2017
Tomás Alonso-Lanza; Jhon W. González; Faustino Aguilera-Granja; Andrés Ayuela
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