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Structure and electronic structure of Metal-Organic Frameworks within the Density-Functional based Tight-Binding method
Binit Lukose, Barbara Supronowicz, Petko St. Petkov +5
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic propert…
Hexagon Preserving Carbon Nanofoams
Gotthard Seifert, Agnieszka Kuc, Thomas Heine
Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp carbon) segments, connected by sp carbon atoms, resulting in porous structures. In this work…
How does quantum confinement influence the electronic structure of transition metal sulfides TmS2
Agnieszka Kuc, Nourdine Zibouche, Thomas Heine
Bulk MoS2, a prototypical layered transition-metal dichalcogenide, is an indirect band gap semiconductor. Reducing its size to a monolayer, MoS2 undergoes a transition to the direc…