Nanostructural magnetism of polymeric fullerene crystals

The nature of magnetism in all-carbon crystals composed of polymeric layers of covalently bound fullerene (C60) molecules is considered. The results of quantum-chemical calculations performed using the unrestricted Hartree-Fock approximation and the semiempirical AM1 method are presented. It is shown that the exchange integrals J of both a free C60 molecule and a monomer unit of the polymer are too large ensure the required magnetic susceptibility of the fullerene crystal. However, the J value exhibits an approximately n-fold decrease for an oligomer molecule consisting of n C 60 units. Therefore, in the case of large n, the exchange integral can be reduced to a low level sufficient to provide for a significant magnetic susceptibility. A nanosize (scaly) model of the observed magnetism is proposed that is consistent with recent experimental data, which are indicative of a nanostructural character of magnetic fullerene samples. © Nauka/Interperiodica 2006

Nanostructural magnetism of polymeric fullerene crystals

The nature of magnetism in all-carbon crystals composed of polymeric layers of covalently bound fullerene (C60) molecules is considered. The results of quantum-chemical calculations performed using the unrestricted Hartree-Fock approximation and the semiempirical AM1 method are presented. It is shown that the exchange integrals J of both a free C60 molecule and a monomer unit of the polymer are too large ensure the required magnetic susceptibility of the fullerene crystal. However, the J value exhibits an approximately n-fold decrease for an oligomer molecule consisting of n C 60 units. Therefore, in the case of large n, the exchange integral can be reduced to a low level sufficient to provide for a significant magnetic susceptibility. A nanosize (scaly) model of the observed magnetism is proposed that is consistent with recent experimental data, which are indicative of a nanostructural character of magnetic fullerene samples. © Nauka/Interperiodica 2006

Carboxylic species adsorption on TiO2 nanoparticles

We present the results of a quantum-chemical study of the interface formed by titania nanoparticles and a set of carboxylic moieties, namely, benzoic and bi-isonicotinic acids and a tris-(2, 2'-dcbipyridine) Fe (II) complex placed on the surface of either rutile or anatase polymorphs. The calculations were performed in the spd basis using semiempirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the geometry optimization of the adsorbed molecules on the surface, as well as to the adsorption mechanism and the energy of adsorption. © Nauka/Interperiodica 2007

Quantum-chemical study of the interface formed by carboxylic species on TiO2 nanoparticles. 1. Nanoparticle surface

The current paper presents results of a quantum-chemical study of the surface structure of nanoparticles of both rutile and anatase crystallographic modifications. Different stages of the surface relaxation are discussed. Water adsorption is considered. The calculations were performed in the spd-basis by using semi-empirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the study of the interface formed by titania nanoparticles and a set of carboxylated species, namely, benzoic, bi-isonicotinic acids as well as tris-(2,2′- dcbipyridine) Fe(II) complex placed on the surface of either rutile or anatase polymorphs. © Springer 2005

Quantum-chemical study of the interface formed by carboxylic species on TiO2 nanoparticles. 1. Nanoparticle surface

The current paper presents results of a quantum-chemical study of the surface structure of nanoparticles of both rutile and anatase crystallographic modifications. Different stages of the surface relaxation are discussed. Water adsorption is considered. The calculations were performed in the spd-basis by using semi-empirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the study of the interface formed by titania nanoparticles and a set of carboxylated species, namely, benzoic, bi-isonicotinic acids as well as tris-(2,2′- dcbipyridine) Fe(II) complex placed on the surface of either rutile or anatase polymorphs. © Springer 2005

Carboxylic species adsorption on TiO2 nanoparticles

We present the results of a quantum-chemical study of the interface formed by titania nanoparticles and a set of carboxylic moieties, namely, benzoic and bi-isonicotinic acids and a tris-(2, 2'-dcbipyridine) Fe (II) complex placed on the surface of either rutile or anatase polymorphs. The calculations were performed in the spd basis using semiempirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the geometry optimization of the adsorbed molecules on the surface, as well as to the adsorption mechanism and the energy of adsorption. © Nauka/Interperiodica 2007

Устойчивое развитие горных территорий Кавказа

Монография подготовлена коллективом авторов по материалам Всероссийской научно-практической конференции с международным участием «Устойчивое развитие горных территорий: история и предпосылки оптимизации природопользования», состоявшейся в г. Грозный 18-22 сентября 2018 г. В коллективной монографии, состоящей из 4-х частей, рассматривается широкий круг вопросов по проблемам устойчивого развития горных территорий Кавказа. В первой части монографии представлены материалы по экзогенным процессам и климату горных территорий, во второй части опубликованы материалы по геоэкологии и природопользованию в условиях горных территорий. Третья часть монографии посвящена социально-экономическим и правовым аспектам устойчивого развития горных территорий. В заключительной четвертой части рассмотрены история исследований и международные аспекты освоения горных территорий. Коллективная монография представляет интерес для широкого круга научных сотрудников и специалистов. Монография может быть использована в учебном процессе студентами, аспирантами и преподавателями университетов. Материалы публикуются в авторской редакции

Устойчивое развитие горных территорий Кавказа

Монография подготовлена коллективом авторов по материалам Всероссийской научно-практической конференции с международным участием «Устойчивое развитие горных территорий: история и предпосылки оптимизации природопользования», состоявшейся в г. Грозный 18-22 сентября 2018 г. В коллективной монографии, состоящей из 4-х частей, рассматривается широкий круг вопросов по проблемам устойчивого развития горных территорий Кавказа. В первой части монографии представлены материалы по экзогенным процессам и климату горных территорий, во второй части опубликованы материалы по геоэкологии и природопользованию в условиях горных территорий. Третья часть монографии посвящена социально-экономическим и правовым аспектам устойчивого развития горных территорий. В заключительной четвертой части рассмотрены история исследований и международные аспекты освоения горных территорий. Коллективная монография представляет интерес для широкого круга научных сотрудников и специалистов. Монография может быть использована в учебном процессе студентами, аспирантами и преподавателями университетов. Материалы публикуются в авторской редакции