2018 New's Items

Alfred Werner’s work on the geometric aspects of how ligands bind to metal ions at the end of the 19th century has given rise, in the molecular realm, to organometallic, bioinorganic, and cluster chemistries. By stitching together organic and inorganic units into crystalline porous metal–organic frameworks (MOFs), the connectivity, spatial arrangement, and geometry of those molecular complexes can now be fixed in space and become directly addressable. The fact that MOFs are porous provides additional space within which molecules can further be transformed and their chemistry...

We investigate the electronic structure of BaMnBi2 and BaZnBi2 using angle-resolved photoemission spectroscopy and first-principles calculations. Although they share similar structural properties, we show that their electronic structure exhibit dramatic differences. A strong anisotropic Dirac dispersion is revealed in BaMnBi2 with a decreased asymmetry factor compared with other members of AMnBi2 (A = alkali earth or rare earth elements) family. In addition to the Dirac cones, multiple bands crossing the Fermi energy give rise to a...

We study the effect of point-defect chalcogen vacancies on the optical properties of monolayer transition metal dichalcogenides using ab initioGW and Bethe-Salpeter equation calculations. We find that chalcogen vacancies introduce unoccupied in-gap states and occupied resonant defect states within the quasiparticle continuum of the valence band. These defect states give rise to a number of strongly bound defect excitons and hybridize with excitons of the...

We present a theoretical study on the formation of graphene nanoribbons—via polymerization of coronene molecules—inside the inner cavity of boron nitride nanotubes. We examine the electronic property of the hybrid system, and we show that the boron nitride nanotube does not significantly alter the electronic properties of the encapsulated graphene nanoribbon. Motivated by previous experimental works, we examine graphene nanoribbons with two different widths and investigate probable scenarios for defect formation and/or twisting of the resulting graphene nanoribbons and their effect...