Layered transition-metal dichalcogenides have extraordinary electronic properties, which can be easily modified by various means. Here, we have investigated how the stability and electronic structure of MoS2 monolayers is influenced by alloying, i.e., by substitution of the transition metal Mo by W and Nb and of the chalcogen S by Se. While W and Se incorporate into the MoS2 matrix homogeneousl...

Nucleation process of single-walled carbon nanotubes by the catalytic chemical vapor deposition method is studied by classical molecular dynamics simulation. We start the calculation with randomly distributed carbon-source molecules and a nickel cluster to investigate the metal-catalyzed growth of a cap-structure of a nanotube. When the catalytic cluster reaches saturation with carbon atoms, he...

We have developed a method that enables the efficient insertion of transition-metal atoms and their small clusters into carbon nanotubes. As a model system, Os complexes attached to the exterior of fullerene C60 (exohedral metallofullerenes) were shown to be dragged into the nanotube spontaneously and irreversibly due to strong van der Waals interactions, specific to fullerenes and carbon nanot...

Homoatomic polyanions have the basic capability for a bottom-up synthesis of nanostructured materials. Therefore, the chemistry and the structures of polyhedral nine-atom clusters of tetrel elements [E(9)](4-) is highlighted. The nine-atom Zintl ions are available in good quantities for E = Si-Pb as binary alkali metal (A) phases of the composition A(4)E(9) or A(12)E(17). Dissolution or extract...

Interactions of the transition metal atoms with carbon nanotube walls are investigated using a tight-binding molecular dynamics method that allows for spin unrestricted geometry optimization. Comparison with the results for bonding on graphite indicates major differences in bonding sites, magnetic moments and the direction of charge transfer. The significant values of magnetic moments obtained ...

The theory of structural phase transition in CuTi2S4 is proposed. The symmetry of order parameters, thermodynamics and the mechanism of the atomic structure formation of the rhombohedral Cu-Ti-thiospinel have been studied. The critical order parameter inducing the phase transition has been found. Within the Landau theory of phase transitions, it is shown that the phase state may change from the...

Divalent metal complexes of macrocyclic ligand 1,4,8,11-tetraazacyclotetradecane-1,8-bis(methylphosphonic acid)) (1,8-H4te2p, H4L) were investigated in solution and in the solid state. The majority of transition-metal ions form thermodynamically very stable complexes as a consequence of high affinity for the nitrogen atoms of the ring. On the other hand, complexes with Mn2+, Pb2+ and alkaline e...