Combining total energy and structure optimization calculations, we explored new possible crystalline phases of covalently bonded C60 fullerenes and determined their structural, elastic, and electronic properties. Motivated by reported observations that bulk structures of polymerized fullerenes may be stiffer than diamond, we have explored possible ways of fullerene polymerization and have ident...

We present preliminary results of a theoretical investigation of the thermal conductivity of polycrystalline GaN films. It is assumed that grain boundaries play a major role in limiting the thermal conductivity, which is calculated using the phononhopping transport approach. The effect of the grain size, size dispersion, and inter-grain interface structure on the thermal conductivity values is ...

In the crystal of the title co-crystalline adduct, C8H16N4·C8H9ClO, (I), prepared by solid-state reaction, the mol-ecules are linked by inter-molecular O-H⋯N hydrogen bonds, forming a D motif. The aza-adamantane structure in (I) is slightly distorted, with N-CH2-CH2-N torsion angles of 10.4 (3) and -9.0 (3)°. These values differ slightly from the corresponding torsion angles in the free aminal ...

The reaction of copper(I) iodide with 1-[2-(cyclo-hexyl-sulfan-yl)eth-yl]pyridin-2(1H)-one (L, C13H19NOS) in aceto-nitrile/di-chloro-methane results in a crystalline coordination polymer, namely poly[bis-{μ2-1-[2-(cyclo-hexyl-sulfan-yl)eth-yl]pyridin-2(1H)-one}tetra-μ3-iodido-tetra-copper(I)], [Cu4I4L2] n . The asymmetric unit comprises two ligand mol-ecules, four copper(I) ions and four iodide...

We studied the growth of self-assembling monolayers of C(11)Eg(6)OMe on gold under aqueous conditions. With the help of polarisation modulation infrared reflection absorption spectroscopy (PMIRRAS) we monitored the evolution of characteristic absorption modes in the fingerprint region (1050-1500 cm(-1)) during the later stages of the growth of the SAM. We observed a change from rather amorphous...

We studied the growth of self-assembling monolayers of C11Eg6OMe on gold under aqueous conditions. With the help of polarisation modulation infrared reflection absorption spectroscopy (PMIRRAS) we monitored the evolution of characteristic absorption modes in the fingerprint region (1050–1500 cm ) during the later stages of the growth of the SAM. We observed a change from rather amorphous struct...

The 1H, 15N and 13C magnetic resonances of the lambda-Cro repressor have been assigned almost completely, mainly through the use of heteronuclear multidimensional NMR methods. Inter-subunit NOEs were distinguished by means of heteronuclear spectral editing technique (13C double half filter technique). Based on the distance and dihedral angle constraints derived from the NMR data, the three-dime...

Microporous hydroxy-sodalite zeolite membranes with different morphologies were synthesized via secondary growth technique with vacuum seeding on tubular α-Al2O3 supports at two different synthesis conditions (i.e. two different routes). Microstructures of the synthesized membranes were characterized by X-ray diffraction (XRD), Scanning electron microscope (SEM) and si...

First-principles calculations based on density functional theory are performed to study structural and electronic properties of crystalline bundles of (n, 0) zigzag and (0, n) armchair-type single-walled boron nanotubes (SWBNT) with small diameter, about 4–6 Å. The results predict a modification in the properties of SWBNT bundles relative to those of isolated nanotubes with small diameter. The ...