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Selective Adsorption of a Supramolecular Structure on Flat and Stepped Gold Surfaces
Rengin Peköz, Davide Donadio
Halogenated aromatic molecules assemble on surfaces forming both hydrogen and halogen bonds. Even though these systems have been intensively studied on flat metal surfaces, high-in…
Decisive role of nuclear quantum effects on surface mediated water dissociation at finite temperature
Yair Litman, Davide Donadio, Michele Ceriotti +1
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects…
Bimodal grain-size scaling of thermal transport in polycrystalline graphene from large-scale molecular dynamics simulations
Zheyong Fan, Petri Hirvonen, Luiz Pereira +5
Grain boundaries in graphene are inherent in wafer-scale samples prepared by chemical vapor deposition. They can strongly influence the mechanical properties and electronic and hea…
Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultra-low thermal conductivity
Shiyun Xiong, Daniele Selli, Sanghamitra Neogi +1
A detailed understanding of the relation between microscopic structure and phonon propagation at the nan oscale is essential to design materials with desired phononic and thermal p…