2026-04-13T01:26:42Zhttps://recercat.cat/oai/requestoai:recercat.cat:2445/1662082025-11-19T20:34:06Zcom_2072_1057col_2072_478796col_2072_478917
RECERCAT
author
Kim, Sunkyung
author
Ruiz Puigdollers, Antonio
author
Gamallo Belmonte, Pablo
author
Viñes Solana, Francesc
author
Lee, Jin Yong
2020-06-18T08:13:17Z2020-06-18T08:13:17Z2017-05-062020-06-18T08:13:17Z
Transition Metal (TM) atom adsorption on γ-graphyne is here studied to unravel the electronic and magnetic properties tuning of this 2D carbon allotrope, with possible repercussions on molecular storage, sensing, and catalytic properties. A thorough density functional theory study, including dispersion, of the structural, energetic, diffusivity, magnetic, and doping properties for all 3d, 4d, and 5d TM adatoms adsorbed on γ-graphyne is provided. Overall, TMs strongly chemisorb on γ-graphyne acetylenic rings, except d10 group XII TMs which physisorb. Diffusion energy barriers span 0.5-3.5 eV and adatom height with respect the γ-graphyne sheet seems to be governed by TM atomic radius. All TMs are found to give n-doped γ-graphyne, where charge transfer decays along d series due to the increasing electronegativity of TMs. Middle TMs infer noticeable magnetism to γ-graphyne, yet magnetism is heavily quenched for early and late TMs. The large adsorption energies close to parent TM bulk cohesive energies, the high diffusion energy barriers, and the coulombic repulsion between positively charged TM adatoms provide a good environment for TMs to disperse over the graphyne.
cc-by-nc-nd (c) Elsevier Ltd, 2017 http://creativecommons.org/licenses/by-nc-nd/3.0/es info:eu-repo/semantics/openAccess
Grafè
Propietats elèctriques
Adsorció
Teoria del funcional de densitat
Graphene
Electric properties
Adsorption
Density functionals
Functionalization of γ-graphyne by transition metal adatoms
info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion