Auflistung Nach Schlagwort "Density-functional-theory"
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Confinement of volatile fission products in the crystalline organic electride Cs+(15C5)2•e-
(2022)The efficacy of filters to trap volatile radiotoxic nuclear fission products depends on the thermodynamic stability of these species within the filter material. Using atomic scale modeling based on density functional theory ... -
A density functional theory approach to the effects of C and N substitution at the B-site of the first boride MAX phase Nb2SB
(2021)MAX phases have diverse physical properties and as such are an important research field linked to numerous applications. The recent addition of boride member to the MAX family has further extended the physical properties ... -
Mg-ion diffusion on the surface of Ti3C2S2 MXene
(2022)Obtaining the structure of the Ti3C2S2 MXene using Density Functional Theory, we study here for the first time the adsorption and diffusion of an Mg ion on the surface of the MXene. We find a very strong adsorption and the ... -
Nonlinear optical response of some Boron-dipyrromethene dyes: An experimental and theoretical investigation
(2022)The nonlinear optical properties of a functional Boron dipyrromethene (BODIPY) derivative, namely BODIPY 1, and its subsequent formed supramolecular romboidal cavitand BODIPY 2(OTf)4, formed by mixing 1 with the 90° platinum ... -
The (Ns)2(Oi)n (n=1,2) defect in Si from a Density Functional Theory perspective
(2022)Nitrogen constitutes a significant defect in silicon (Si) as it can affect its mechanical properties. Substitutional nitrogen defects can be created from interstitial nitrogen defects during cooling of the crystal. In turn, ... -
Optical response, lithiation and charge transfer in Sn-based 211 MAX phases with electron localization function
(2022)In this study, optical response, lithiation and charge transfer in existing M2SnC MAX phases with electron localization function (ELF) were investigated for the first time using the density functional theory (DFT). ...