267 citations · 1.5k across the 43 of their papers we have counts for
5 papers · 2 filters
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…
Stacking change in MoS bilayers induced by interstitial Mo impurities
Natalia Cortés, L. Rosales, P. A. Orellana +2
We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS bilayers. We find that interstitial Mo impurities are ab…
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…