Controlling the stability and the electronic structure of transition metal dichalcogenide single layer under chemical doping

By means of ab initio calculation based on density-functional theory (DFT), we have investigated the electronic and optical properties of single layer MoSe₂ under chemical doping by various groups, such as ?H, ?OH, ?NH₂ and ?CH₃. This work is generalized for all polymorph 1H, 1T, 1T′ and the new investigated phase 1T″. We found that all those functional groups (FG) bonded covalently to the chalcogen atom (Se). The evaluation of adsorption energy shows that the hydrogen atom binds more strongly than other functional groups in particular with the T phase. Furthermore, the attachment of functional groups to T-MoSe₂ leads to dramatic changes to the structure stability and the optoelectronic properties of the material by tuning its band gap from metallic to a semiconductor. Also, we found that the band gap is strongly depending on the type and the densities of dopants.     

Flocking Dynamics of the Inertial Spin Model with a Multiplicative Communication Weight

In this paper, we study a flocking dynamics of the deterministic inertial spin (IS) model. The IS model was introduced for the collective dynamics of active particles with an internal angular momentum, or spin. When the generalized moment of inertia becomes negligible compared to spin dissipation (overdamped limit) and mutual communication weight is a function of a relative distance between interacting particles, the deterministic inertial spin model formally reduces to the Cucker–Smale (CS) model with constant speed constraint whose emergent dynamics has been extensively studied in the previous literature. We present several sufficient frameworks leading to the asymptotic mono-cluster flocking, in which spins and relative velocities tend to zero asymptotically. We also provide several numerical simulations for the decoupled and coupled inertial spin models to see the effect of the C–S velocity flocking and compare them with our analytical results.

     

K3 surfaces with an order 50 automorphism

In any characteristic p different from 2 and 5, Kondō gave an example of a K3 surface with a purely non-symplectic automorphism of order 50. The surface was explicitly given as a double plane branched along a smooth sextic curve. In this note we show that, in any characteristic $p\ne 2,5$, a K3 surface with a cyclic action of order 50 is isomorphic to the example of Kondō.     

The antipode of a quasitriangular quasi-Turaev group coalgebra is bijective

In order to construct a class of new Turaev-braided group category with nontrivial associativity, the concept of a quasitriangular quasi-Turaev group coalgebras was recently introduced. Inside the definition, the conditions of invertibility of the R-matrix R and bijectivity of the antipode S are required. In this article, we prove that the antipode of a quasitriangular quasi-Turaev group coalgebra without the assumptions about invertibility of the antipode and R-matrix is inner, and a fortiori, bijective. As an application, we prove that for a quasitriangular quasi-Turaev group coalgebra, two conditions mentioned above are unnecessary.     

Distance-regular graphs without 4-claws

We determine the distance-regular graphs with diameter at least 3 and $c_2\ge 2$ but without induced $K_{1,4}$-subgraphs.     

Cover Feature: How Many O-Donor Groups in Enterobactin Does It Take to Bind a Metal Cation? (Chem. Eur. J. 28/2019)

The E. coli siderophore enterobactin, the strongest Fe^III chelator known to date, forms hexacoordinate complexes with Si^IV, Ge^IV, and Ti^IV. Synthetic protocols have been developed to prepare non-symmetric enterobactin analogues with varying denticities. Various benzoic acid residues were coupled to the macrocyclic lactone to afford a diverse library of ligands. These enterobactin analogues were bound to Si^IV, Ge^IV, and Ti^IV, and the complexes were investigated through experimental and computational techniques. The binding behavior of the synthesized chelators enabled assessment of the contribution of each of the phenolic hydroxy groups in enterobactin to metal-ion complexation. It was found that at least four O-donors are needed for enterobactin derivatives to act as metal binders. Density functional theory calculations indicate that the strong binding behavior of enterobactin can be ascribed to a diminished translational entropy penalty, a common feature of the chelate effect, coupled with the structural arrangement of the three catechol moieties, which allows the triseryl base to be installed without distorting the preferred local metal-binding geometry of the catecholate ligands.