A. A. Sofronov

New one-dimensional crystals of (Sc,Ti,V)8C12 metallocarbohedrenes in carbon and boron–nitrogen (12,0) nanotubes: quantum chemical simulation of the electronic structure

Abstract Quantum chemical simulation of new quasi-one-dimensional crystals (1D-M 8 C 12 @(12,0)C,BN-NT) consisting of regular chains of metallocarbohedrenes (met-cars M 8 C 12 , M=Sc, Ti, V) located inside single-walled (12,0) carbon or boron–nitrogen nanotubes were carried out in the 116-atomic cell model. Their electronic properties and chemical bonding are analyzed as a function of (i) nanotube type (carbon or BN), (ii) met-car type and (iii) mutual arrangement of met-cars and nanotubes.

Quantum chemical simulation of the electronic properties of new ‘hybrid’ nanostructures: metallocarbohedrenes (Sc, Ti, V)8C12 incapsulated in single-walled boron–carbon–nitrogen nanotubes

Abstract The electronic properties of new quasi-one-dimensional crystals consisting of regular chains of metallocarbohedrenes Sc 8 C 12 , Ti 8 C 12 , and V 8 C 12 ( T h symmetry isomers) located inside single-walled (12,0)boron–carbon–nitrogen nanotubes were studied by calculating their band structures on the basis of the thigh-binding model within the Huckel approximation. Their electronic properties, the nature of inter-atomic bonds and relative stability are considered as a function of the composition and atomic structure of the tubes and the chemical composition of the metallocarbohedrenes.

Quantum-Chemical Modelling of the Electronic Structure and the Chemical Bond in Multiwalled Nanotubes Based on Metal Diborides

A quantum-chemical model of multiwalled nanotubes of magnesium diboride was produced. The electronic structure and the nature of the interatomic bonds in the multiwalled nanotubes were studied in relation to the diameter and the number of Mg-B2 layers: (6,6) → (3,3)@(6,6) → (6,6)@(12,12) → (3,3)@(6,6)@(12,12). Possible methods for the production of diboride nanotubes are discussed. Features of the electronic states in composite nanotubular structures based on the diborides of s and p metals are examined for the first time as illustrated by the (6,6)AlB2(12,12)MgB2 multiwalled nanotube.

Quantum-Chemical Modelling of the Reaction of the Metcar Ti8C12 with a Chlorine Molecule

The electronic structure of the adducts of the metallocarbohedrene Ti8C12 with chlorine (Ti8C12Cl2 and Ti8C12Cl) was calculated by the nonempirical electron density functional method with discrete variation. The conditions for the reaction of Cl2 with the metcar and the mechanism of destruction of the addend are discussed on the basis of analysis of the electronic states, the charge distributions, and the parameters of the chemical bond.

New Quasi-One-Dimensional Crystals of Metallocarbohedrenes (Sc,Ti,V)8C12 in (12,0) Boron–Nitrogen Nanotubes: Quantum-Chemical Simulation

A quantum-chemical model was made of new quasi-one-dimensional crystals, consisting of regular chains of metallocarbohedrenes Sc8C12, Ti8C12, and V8C12 (isomers with Th symmetry) inside a single-wall (12,0) boron–nitrogen nanotube. Their electronic characteristics, the nature of the interatomic bonds, and the relative stability in relation to the electronic concentration in the (Sc8C12@(12,0)BN-NT → Ti8C12@(12,0)BN-NT → V8C12@(12,0)BN-NT) systems and the mutual arrangement of the metallocarbohedrenes and the nanotube are discussed.

Reaction of Metcar Ti8C12 with Halogen-Containing Addends

Ab initio electron density functional method in the discrete-variational scheme was used to perform self-consistent calculations of the electronic structure of Ti8C12Cl2 and Ti8C12(CHCl3), i.e., the adducts of reaction between the Ti8C12 metallocarbohedrene and halogen-containing addends (Cl2 and CHCl3 molecules). The electronic states, charge distributions, and chemical bonds of the obtained adducts were analyzed. The results were compared with calculations of the Ti8C12Cl complex that can be treated as a model of the destruction stage of the addends. General conditions for the interaction of halogenated addends with metcars in the molecular and crystalline states are discussed based on the data obtained.

Electronic Structure and Chemical Bonds in Titanium Dicarbide with Disordered C2Dimers

A quantum–chemical zone and cluster approaches were used to model the electronic energy spectrum and to study the chemical bond in a hypothetical phase of titanium dicarbide (TiC2) composed of C2dimers as structural units. The effect of orientational disorder of the C2dimers on the electronic structure and chemical stability of the dicarbide was investigated.