V. V. Ivanovskaya

Electronic properties of single-walled V2O5 nanotubes

Abstract Atomistic models of quasi-one-dimensional vanadium pentoxide nanostructures—single-walled nanotubes formed by rolling (010) layers of V 2 O 5 are constructed and their electronic properties and bond indices are studied using the tight-binding band method. We show that all zigzag ( n ,0)- and armchair ( n , n )-like nanotubes are uniformly semiconducting, and the band gap trends to vanish as the tube diameters decrease. The V–O covalent bonds were found to be the strongest interactions in V 2 O 5 tubes, whereas V–V bonds proved to be much weaker.

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.

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.