Yu. N. Makurin

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.

Modeling of the structure and electronic structure of condensed phases of small fullerenes C28 and Zn@C28

A comparative analysis of the stability factors and electronic structure of two possible crystalline forms of small fullerene C28 and endohedral fullerene Zn@C28 with diamond and lonsdaleite structures is performed using a cluster model. Atoms of elements that, when placed inside C28 cages, have no significant effect on the stability of free small-fullerene molecules are shown to be able to dramatically change the electronic properties and reactivity of the C28 skeleton and to be favorable for forming small-fullerene crystalline modifications, which are covalent crystals. In contrast, if the presence of foreign atoms inside C28 cages stabilizes the isolated nanoparticles, then molecular crystals (such as C60 fullerites) are formed due to weak van der Waals forces.

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.

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.