An urgent problem of radio engineering and radioelectronics nowadays is the synthesis of composite materials with preset parameters that can be used as electronics engineering materials. Of special interest are MW range wide-band electromagnetic radiation absorbers. Special attention is paid to materials on the basis of ferromagnetic metals that are capable of effectively absorbing and reflecting incident waves and having a clear nanostructure. Development of nanocapsulated metals will allow controlling the parameters of newly designed materials. This is achieved with the use of polymer matrices, e.g. pyrolyzed polyacrylonitrile (PPAN). This work is a theoretical study of a PPAN monolayer model containing pairs of transition metal atoms iron, nickel and cobalt which possess ferromagnetic properties, in Fe-Co, Ni-Co and Fe-Ni combinations, with silicon amorphizing admixture. We studied the geometrical structure of the metal composite systems which are modeled as PPAN molecular clusters the centers of which are voided of six matrix material atoms, the resultant defects (the so-called pores) being filled with pairs of the metal atoms being studied. The metal containing monolayer proved to be distorted in comparison with the initially planar PPAN monolayer. We plotted single-electron spectra of the composite nanosystems and characterized their band gaps. The presence of metal atoms reduces the band gap of a metal composite as compared with pure PPAN. We determined the charges of the metals and found electron density transfer from metal atoms to their adjacent PPAN monolayer atoms. We calculated the average bond energy of the test metal composite systems and proved them to be stable. The studies involved the use of the density functional theory (DFT) method with the B3LYP functional and the 6-31G(d) basis.
In this work PPAN monolayer containing pair of atoms of metals Cu-Co, Cu-Ni is considered. The structure of the metal complex system was investigated. Single-electron spectra were constructed; the width of the energy gap was analyzed and compared with the similar characteristic of PPAN, which does not contain metal atoms. Binding energy is calculated and metal charges are carried out. Influence of copper atom on basic characteristics of metal complex is determined. The studies were performed using the DFT method with B3LYP functionality and cc-pvdz basis.
In this research interaction of atomic and molecular hydrogen with carbon nanotubes containing boron impurities is considered. Process was modelled by step-by-step approach of atom or molecule of hydrogen to a surface of a nanotube. Calculations were carried out with use of model of a molecular cluster within a method of density functional theory (DFT). The research of the electronic and energy structure of the complex received in a consequence of influence of step-by-step approach of adatom to a surface of a carbon nanotubes containing boron impurities was conducted.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.