Atomic models of nanotubes of a family of polytitanic acids H2TinO2n+1 (n = 2, 3, and 4) are proposed, and their properties are studied by means of the density functional theory based (DFTB) method as a function of their chemical composition and radii in comparison with the related dehydrogenated...

Nanooctahedra of MoS2 are considered to be the true inorganic fullerenes, exhibiting different properties from the bulk and also other closed-cage morphologies of the same material. These structures are produced in high energy systems where the synthesis is performed far from equilibrium...

We present the results of molecular dynamics simulations for the capillary imbibition of a drop of an ionic PbI2 melt into inorganic BN, MoS2, and carbon nanotubes. Radial atomic distribution functions are used to characterize the structure of the liquid inside of nanotubes and the kinetics of...

Inorganic MoS2 nanotubes under high pressure have been investigated at the atomistic scale using Born−Oppenheimer molecular dynamics simulations. We show that the low friction coefficient at high loads is not due to the ball-bearing effect. Instead the nanostructures burst under high loads and...

We present the advancement of electron tomography for three-dimensional structure reconstruction of fullerene-like particles toward atomic-scale resolution. The three-dimensional reconstruction of nested molybdenum disulfide nanooctahedra is achieved by the combination of low voltage operation of...

The aluminosilicate mineral imogolite is composed of single-walled nanotubes with stoichiometry of (HO)3Al2O3SiOH and occurs naturally in soils of volcanic origin. In the present work we study the stability and the electronic and mechanical properties of zigzag and armchair imogolite nanotubes...

The structural, energetic, electronic, and mechanical properties of a series of metal−organic framework (MOF) materials have been systematically studied with the density functional based tight-binding method. The cubic array of Zn4O(CO2)6 units (connectors) connected by different types of...

MoS2 nanooctahedra are believed to be the smallest stable closed-cage structures of MoS2, i.e., the genuine inorganic fullerenes. Here a combination of experiments and density functional tight binding calculations with molecular dynamics annealing are used to elucidate the structures and...