نتایج جستجو برای: electronic properties
تعداد نتایج: 1062855 فیلتر نتایج به سال:
Topological analysis of the electronic charge density is introduced as a new tool for studying the electronic properties of the materials. In this method, the eigen values of the Hessian matrix of the electronic charge density as an scalar field are used to estimate the strength of the atomic bonds. We employ this method to study the half-metallic phase transition of MnAs in zinc blende structu...
If the electronic structure of a given material is known, then many physical and chemical properties can be accurately determined without resorting to experiment. However, determining the electronic structure of a realistic material is a difficult numerical problem. The chief obstacle faced by computational materials and computer scientists is obtaining a highly accurate solution to a complex e...
To better understand the electronic and chemical properties of wide-gap oxide surfaces at the atomic scale, experimental work has focused on epitaxial films on metal substrates. Recent findings show that these films are considerably thinner than previously thought. This raises doubts about the transferability of the results to surface properties of thicker films and bulk crystals. By means of d...
An effective fragment model is developed to treat solvent effects on chemical properties andreactions. The solvent, which might consist of discrete water molecules, protein, or othermaterial, is treated explicitly using a model potential that incorporates electrostatics,polarization, and exchange repulsion effects. The solute, which one can most generally envision as including some number of so...
The deRnition and some characteristic concepts regarding organic ion exchangers are pointed out. The development of these ion exchangers, beginningwith chemically modiRed natural products and continuing with the synthetic ones, is further presented. A classiRcation of organic ion exchangers is proposed according to several criteria, such as the synthesis method, morphology of the three-dimensio...
The structure and features of surfaces of clay minerals (kaolin, montmorillonite, etc) have an important scientific and practical value. On the surface the interrelation of processes at electronic, atomic and molecular levels is realized. Availability of mineral surface to external influences opens wide scientific and technical opportunities of use of the surface phenomena, so the research of c...
Abstract Organic–metal and organic–organic interfaces play crucial roles in charge injection in, and transport through, organic thin film devices. Their electronic structure, chemical properties and electrical behaviour must be fully characterized and understood if engineering and control of organic devices are to reach the levels attained for inorganic semiconductor devices. Recent fundamental...
As public concern mounts over exposures to ionizing radiation stemming from environmental releases of radionuclides following nuclear accidents, there is a growing need to develop reliable techniques that reconstruct exposures and doses to individuals. Especially in situations where conventional dosimeters were not in place at the time of facing to radiation exposure. In order to provide guidan...
In this research, the electronic and optical properties of the (001) surface of SbNSr3 with SbSr and NSr2 terminations and surface passivation impact on electronic properties were investigated. The calculations were done within density functional theory and using pseudo-potential method. HSE hybrid functional was used for exchange correlation potential. The surface calculations were performed t...
electron components have been steadily decreasing in size, while molecular materials have in recent years been found to exhibit many of the properties used in electronics. such developments are giving rise to a new field in which molecular materials are used for electronic applications. molecular electronics offers .
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