We demonstrate that boron nitride (BN) nanotubes can be filled "peapod" fashion with C60 molecules. Filling small-diameter BN nanotubes results in a linear chain of C60 molecules in the interior, while filling large diameter BN nanotubes leads to nanorods of crystalline C60 in the interior. Electron beam damage can be used to fuse the encapsulated C60 molecules into carbon nanotubes, leading to...

The 52.7 MHz deuteron (2H) solid state NMR spectra of benzene-d6 adsorbed on microcrystal­ line boron nitride and on two graphitized carbon blacks (Graphon and Sterling MT) were measured at temperatures between 75 and 120 K. Both on boron nitride and on the graphitized carbons the benzene molecules exhibit hexad axis rotation which is fast on the NM R time scale. From the spectra of benzene on ...

The Suzuki-Miyaura cross-coupling is one of the most often utilized reactions in the synthesis of pharmaceutical compounds and conjugated materials. In its most common form, the reaction joins two sp(2)-functionalized carbon atoms to make a biaryl or diene/polyene unit. These substructures are widely found in natural products and small molecules and thus the Suzuki-Miyaura cross-coupling has be...

Boron nitride (BN) nanomaterials were synthesized from LaB6 and Pd/boron powder, and the hydrogen storage was investigated by differential thermogravimetric analysis, which showed possibility of hydrogen storage of 1–3 wt%. The hydrogen gas storage in BN and carbon (C) clusters was also investigated by molecular orbital calculations, which indicated possible hydrogen storage of 6.5 and 4.9 wt%,...

25 Laurentia Gales 258 Șos.Fundeni, 2nd District, Bucharest, Romania e-mail: [email protected] Abstract. Boron neutron capture theory (BNCT) is a binary therapy applied in malignant tumours, resistant to other treatment methods, namely chemotherapy and radiotherapy. One of the main components is Bor-10, a stable isotope that can be inserted in the tumour cells by using specific transpor...

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...

Based on first-principles calculations, we designed for the first time a boron-kagome-based two-dimensional MgB6 crystal, in which two boron kagome layers sandwich a triangular magnesium layer. The two-dimensional lattice is metallic with several bands across the Fermi level, and among them a Dirac point appears at the K point of the first Brillouin zone. This metal-stabilized boron kagome syst...

Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here, we report quantum Monte Carlo results for the adsorption of a water monomer on a periodic hexagonal boron nitride sheet, which yield a water monomer interaction energy of -84 ± 5 meV. We use the results to evaluate the...