نتایج جستجو برای: full potential density functional theory
تعداد نتایج: 2793863 فیلتر نتایج به سال:
The weighted density functional theory proposed by Tarazona is applied to study the solid-liquid interface. In the last two decades the weighted density functional became a useful tool to consider the properties of inhomogeneous liquids. In this theory, the role of the size of molecules or the particles of which the matter is composed, was found to be important. In this resarch we study a har...
The Hohenberg–Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization an electronic system in its ground state by just one-body particle density. Part I this review aims at clarifying status within DFT and II different extensions that include magnetic fields. We collect evidence does not so much form DFT, but rather consequence more...
graphyne and graphdiyne families of flat carbon (sp2/sp) networks with high degrees of π-conjunction are attracting much attention due to their promising electronic, optical, and mechanical properties. in the present investigation we have studied the structural, mechanical, electrical and optical properties of halogenated graphdiyne and graphyne. the optical spectra of pure and halogenated stru...
The incommensurate spin -density –wave magnetism of Cr has attracted great interest since its discovery via neutron scattering. Although the existence of spin- density –wave has been confirmed by experiment but the calculations which have been carried out have not been able to predict the correct ground state magnetic phase for chromium yet. To predict the magnetic hyperfine field at nucleus ...
in this investigation the effect of external field on the electron density of nanostructures of cds, cdse, cdte, gaas and polymeric structure of three, four, five and six units of cds as a kind of nanosolar cells has been studied theoretically. as modeling this system in nanodimension, molecular structures has used. specific properties of molecular structures permit us to consider different sym...
the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...
we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...
importance of covalent bonded two-dimensional monolayer nanostructures and also hydrocarbons is undeniably responsible for creation of new fascinating materials like polyphenylene polymer, a hydrocarbon super honeycomb network, so-called porous graphene. the mechanical properties of porous graphene such as its young’s modulus, poisson’s ratio and the bulk modulus as the determinative properties...
tetrahedrane is most strained and the smallest cage compound. it attracts organic chemists because ofits unusual bonding nature and highly symmetrical structure. however, many efforts to isolate theparent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetimecaused by the strain in this molecule. modeling of molecules for determination of structuralproperties...
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