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The effects of halogen elements on the opening of an icosahedral B12 framework
Liang-Fa Gong, Wei Li, Edison Osorio +3
The fully halogenated or hydrogenated B12X12 (X = H, F, Cl, Br and I) clusters are confirmed to be icosahedral. On the other hand, the bare B12 cluster is shown to have a planar st…
Explicit treatment of hydrogen bonds in the Universal Force Field: validation and application for Metal-Organic Frameworks, hydrates and host-guest complexes
Damien E. Coupry, Matthew A. Addicoat, Thomas Heine
A straightforward means to include explicit hydrogen bonds within the Universal Force Field is presented. Instead of treating hydrogen bonds as non-bonded interaction subjected to…
Double Dirac Point Semimetal in Two-Dimensional Material: Ta2Se3
Yandong Ma, Yu Jing, Thomas Heine
Here, we report by first-principles calculations one new stable 2D Dirac material, Ta2Se3 monolayer. For this system, stable layered bulk phase exists, and exfoliation should be po…
Defect healing and charge transfer mediated valley polarization in MoS/MoSe/MoS trilayer van der Waals heterostructures
Alessandro Surrente, Dumitru Dumcenco, Zhuo Yang +7
Monolayer transition metal dichalcogenides (TMDC) grown by chemical vapor deposition (CVD) are plagued by a significantly lower optical quality compared to exfoliated TMDC. In this…
GeP3: A small indirect band gap 2D crystal with high carrier mobility and strong interlayer quantum confinement
Yu Jing, Yandong Ma, Yafei Li +1
We propose a two-dimensional crystal which possesses low indirect band gaps of 0.55 eV (monolayer) and 0.43 eV (bilayer) and high carrier mobilities similar to those of phosphorene…
Electronic structure and oxygen reduction on tunable [Ti(IV)Pc]2+and Ti(II)Pc titanyl-phthalocyanines: A quantum chemical prediction
Jeffrey R. De Lile, Thomas Heine, Su Zhou
The high cost of platinum-based catalysts has hampered the commercialization of polymer electrolyte membrane fuel cells (PEMFCs). Hence, the electronic structure and oxygen reducti…