Superlattices Consisting of "Lines" of Adsorbed Hydrogen Atom Pairs on Graphene

The structures and electron properties of new superlattices formed on graphene by adsorbed hydrogen molecules are theoretically described. It has been shown that superlattices of the (n, 0) zigzag type with linearly arranged pairs of H atoms have band structures similar to the spectra of (n, 0) carbon nanotubes. At the same time, superlattices of the (n, n) type with a "staircase" of adsorbed pairs of H atoms are substantially metallic with a high density of electronic states at the Fermi level and this property distinguishes their spectra from the spectra of the corresponding (n, n) nanotubes. The features of the spectra have the Van Hove form, which is characteristic of each individual superlattice. The possibility of using such planar structures with nanometer thickness is discussed.Comment: 5 pages, 4 figure

Исследованиe геометрии и электронного строения эндоэдральных комплексов Pdn@C60 , n=1,…,4 методами квантовой химии

The geometry, electronic structure and stability of endohedral complexes Pdn@C60, n=1,…,4, were investigated by a quantum chemistry method (DFT/PBE). The heat of formation ΔНf of a complex consisting of C60 and n Pd atoms was used as a measure of complex stability. In particular, it was is established that this reaction is exothermal for n=1-3 and endothermal for n=4.Методом квантовой химии (DFT/PBE) проведено исследование геометрии, электронного строения и стабильности эндоэдральных комплексов Pdn@C60, n=1,…,4. В качестве меры стабильности этих соединений использованы теплоты ΔНf образования этих комплексов из C60 и n атомов Pd. В частности, установлено, что образование комплексов Pdn@C60 при n=1,2,3 энергетически выгодно, а при n=4 эта реакция носит эндотермический характер

Investigation of the geometry and electronic structure of endohedral complexes Pd_n@C₆₀, n=1,…,4, by quantum chemistry methods

The geometry, electronic structure and stability of endohedral complexes Pdn@C60, n=1,…,4, were investigated by a quantum chemistry method (DFT/PBE). The heat of formation ΔНf of a complex consisting of C60 and n Pd atoms was used as a measure of complex stability. In particular, it was is established that this reaction is exothermal for n=1-3 and endothermal for n=4