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31 papers · 2 filters
Aza-Triangulene: On-Surface Synthesis, Electronic and Magnetic Properties
Tao Wang, Alejandro Berdonces-Layunta, Niklas Friedrich +7
Nitrogen heteroatom doping into a triangulene molecule allows tuning its magnetic state. However, the synthesis of the nitrogen-doped triangulene (aza-triangulene) has been challen…
Nature of Interfacial Dzyaloshinskii-Moriya Interactions in Graphene/Co/Pt(111) Multilayer Heterostructures
M. Blanco-Rey, G. Bihlmayer, A. Arnau +1
DFT calculations within the generalized Bloch theorem approach show that interfacial Dzyaloshinskii-Moriya interactions (DMI) at both interfaces of Graphene/Co/Pt(111) multilay…
Obstructed surface states as the origin of catalytic activity in inorganic heterogeneous catalysts
Guowei Li, Yuanfeng Xu, Zhida Song +8
The discovery of new catalysts that are efficient, sustainable, and low-cost is a major research endeavor for many industrial chemical processes. This requires an understanding and…
Fingerprints of hot-phonon physics in time-resolved correlated quantum lattice dynamics
E. Cappelluti, D. Novko
The time dynamics of the energy flow from electronic to lattice degrees of freedom in pump-probe setups could be strongly affected by the presence of a hot-phonon bottleneck, which…
Adsorption and dissociation of diatomic molecules in monolayer -MoSe
Raúl Bombín, Maite Alducin, Iñaki Juaristi
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorptio…
Spatial aspects of spin polarization of structurally split surface states in thin films with magnetic exchange and spin-orbit interaction
I. A. Nechaev, E. E. Krasovskii
A theoretical study is presented of the effect of an in-plane magnetic exchange field on the band structure of centrosymmetric films of noble metals and topological insulators. Bas…