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The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals
Sten Haastrup, Mikkel Strange, Mohnish Pandey +12
We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around…
Complex band structure and electronic transmission
Anders Jensen, Mikkel Strange, Søren Smidstrup +3
The function of nano-scale devices critically depends on the choice of materials. For electron transport junctions it is natural to characterize the materials by their conductance…
On the illusory connection between cross-conjugation and quantum interference
Kim G. L. Pedersen, Anders Borges, Per Hedegård +2
Quantum interference, be it destructive or constructive, has a substantial influence on the magnitude of molecular conductance and consequently there is significant interest in pre…
Interference enhanced thermoelectricity in quinoid type structures
M. Strange, J. S. Seldenthuis, C. J. O. Verzijl +2
Quantum interference (QI) effects in molecular junctions may be used to obtain large thermoelectric responses. We study the electrical conductance G and the thermoelec- tric respon…
Breakdown of Interference Rules in Azulene, a Non-Alternant Hydrocarbon
Jianlong Xia, Brian Capozzi, Sujun Wei +8
We have designed and synthesized five azulene derivatives containing gold- binding groups at different points of connectivity within the azulene core to probe the effects of quantu…
Understanding the length dependence of molecular junction thermopower
Olov Karlström, Mikkel Strange, Gemma C. Solomon
Thermopower of molecular junctions is sensitive to details in the junction and may increase, decrease, or saturate with increasing chain length, depending on the system. Using McCo…