We observe a series of sharp resonant features in the differential conductance of graphene-hexagonal boron nitride-graphene tunnel transistors over a wide range of bias voltages between 10 and 200 mV. We attribute them to electron tunneling assisted by the emission of phonons of well-defined energy. The bias voltages at which they occur are insensitive to the applied gate voltage and hence inde...

A new interlayer force-field for layered hexagonal boron nitride (h-BN) based structures is presented. The force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic overlaps of electron clouds, and monopolar electrostatic interactions. With appropriate parameterization, the potential is able to simultaneously capture wel...

The low-temperature adsorption of isolated transition metal adatoms (Mn, Co, and Fe) onto hexagonal boron nitride monolayers on Rh(111) creates a bistable adsorption complex. The first state considerably weakens the hexagonal boron nitride- (h-BN-) substrate bond for 60 BN unit cells, leading to a highly symmetric ring in STM images, while the second state is imaged as a conventional adatom and...

Optical absorption spectra have been calculated for a series of boron nitride fullerenelike cage structures BnNn of sizes n=12-36. The method used is a real-time, real-space implementation of the time-dependent density-functional theory, involving the full time propagation of the time-dependent Kohn-Sham equations. The spectra are found to be a possible tool for distinguishing between different...

The synthesis and spectroscopic investigation of aza-crown ethers with anthraquinoneand 1-aminoanthraquinone-functionalized side chains are described. Cation-induced shifts in the UV/VIS absorption spectra of the ligands dissolved in propylene carbonate are observed only for Li+ among the alkali metal ions and for Mg2+ among the alkaline earth metal ions as well as for Ag+ and T1+. Only hypsoch...

Single-crystal X-ray analysis of the 5'-bromo-l',3'-xyly~-l8-crown-5* tert-butylammonium hexafluorophosphate complex shows that the complex is of the "nesting" type in which the cation and the aryl group are on the same face of the macroring and that the macroring has a (ag'a)(ag-a)lag'a)(ag-a)(ag'a)lag-a) eonformation. Among crown ethers with aryl-sub-units, 1' ,3'-xylyl crown ethers (1) have ...

A systematic study of vacancies in single-walled carbon nanotubes and boron nitride nanotubes was carried out. First principles calculations within the framework of density functional theory using the CASTEP code are used to optimize fully the geometries of the systems. The generalized gradient approximation is used for the exchange-correlation functional. We find that the pristine single-walle...

Experimental (IR and Raman) and theoretical (Kohn-Sham calculations) methods are used in a combined analysis aimed at refining the available structural data concerning the molecular guests in channels formed by stacked dibenzo-18-crown-6 (DB18C6) crown ether. The calculations are performed for a simplified model comprising isolated DB18C6 unit and its complexes with either H2O or H3O+ guests, w...

Crown ethers 12-crown-4 (12C4), benzo-15-crown-5 (B15C5), 18-crown-6 (18C6), nitrobenzo-18-crown-6 (NB18C6) dibenzo-18-crown-6 (DB18C6) and dicyclohexyl-18-crown-6 (DC18C6), dissolved in dichloromethane, are able to form oxonium-ion complexes in contact with aqueous sulfuric and hydrochloric acid solutions. This ability allows the transfer of Cr(VI) oxanions from the acid media, through an ...

The complexation of molecular clips containing fragments of diphenylglycoluril and benzocrown ethers with paraquat and its derivatives has been studied both in solution and in the solid state. In this paper we studied the influence of the crown ether ring size and the nature of the substituents at the nitrogen atoms of the paraquat derivatives on the composition and stability of these complexes.