51 citations · 88 across the 7 of their papers we have counts for
7 papers
Out-of-plane Enhanced Magnetic Anisotropy Energy in NiBz molecule
Tomás Alonso-Lanza, Jhon W. González, Faustino Aguilera-Granja +1
Organometallic complexes formed by transition metals clusters and benzene molecules have already been synthesized, and in selected cases display magnetic properties controlled by e…
Bonding of Cobalt Atoms, Dimers and Co Clusters to Circumcoronene
Tomás Alonso-Lanza, Ángel Mañanes, Andrés Ayuela
We study the interaction of circumcoronene molecule CH with cobalt in the form of atoms, dimers and clusters of four atoms. We find that the cobalt atom prefers to be…
Carbon Monosulfide Nanostructures: Chains Arrays, Monolayers, and Thin Films
Tomás Alonso-Lanza, Faustino Aguilera-Granja, Jhon W. González +1
Theoretical predictions have lead to the experimental synthesis of new low dimensional layered structures. Herein we show for the very first time that compounds of carbon monosulfi…
Ultrashort Mn-Mn Bonds in Organometallic Complexes
Tomás Alonso-Lanza, Jhon W. González, Faustino Aguilera- Granja +1
Manganese metallocenes larger than the experimentally produced sandwiched MnBz compound are studied using several density functional theory methods. First, we show that the low…
An Array of Layers in Silicon Sulfides: Chain-like and Ground State Structures
Tomás Alonso-Lanza, Andrés Ayuela, Faustino Aguilera-Granja
While much is known about isoelectronic materials related to carbon nanostructures, such as boron nitride layers and nanotubes, rather less is known about equivalent silicon based…
Substitutional 4d and 5d Impurities in Graphene
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 binding energy and distances for 4d and 5d…