Melting properties of alkali halides and the cation-anion size difference: A molecular dynamics study
Sign Up to like & getrecommendations! Published in 2020 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2019.112369
Abstract: Abstract Changes in temperature and latent heat of melting in a series of alkali halides were analyzed using molecular dynamics (MD) with pair potential, wherein only the Born-Mayer short-range repulsion and the long-range Coulomb interaction… read more here.
Keywords: melting properties; properties alkali; molecular dynamics; alkali halides ... See more keywords
Thermal conductivity of molten alkali halides: The phenomenology and molecular dynamic simulations
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Heat and Mass Transfer"
DOI: 10.1016/j.ijheatmasstransfer.2021.121863
Abstract: Abstract Semi-phenomenological consideration of the thermal conductivity based on experimental and molecular dynamics (MD) data for molten alkali halides (AHs) near their melting points was carried out on the basis of scaling concepts associated with… read more here.
Keywords: conductivity molten; heat; molten alkali; thermal conductivity ... See more keywords
Halogen-Exchange Reactions of Iminophosphonamido-Chlorosilylenes with Alkali Halides: Convenient Synthesis of Heavier Halosilylenes.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.1c03869
Abstract: Halogen-substituted silylenes are an important building block for synthesizing silicon-based low-valent and multiple-bond species. However, the number of reports on heavier halosilylenes that contain bromine and iodine is still limited. Here, we present a convenient… read more here.
Keywords: heavier halosilylenes; alkali halides; convenient synthesis; halogen exchange ... See more keywords
F-Center-Mediated Growth of Patterned Organic Semiconductor Films on Alkali Halides.
Sign Up to like & getrecommendations! Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.2c13934
Abstract: Organic semiconductors combine flexible tailoring of their optoelectronic properties by synthetic means with strong light-matter coupling, which is advantageous for organic electronic device applications. Although spatially selective deposition has been demonstrated, lateral patterning of organic… read more here.
Keywords: growth patterned; mediated growth; growth; patterned organic ... See more keywords
Alkali halides as nucleophilic reagent sources for N-directed palladium-catalysed ortho-C–H halogenation of s-tetrazines and other heteroaromatics
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra06169d
Abstract: A general palladium-catalysed selective C–H halogenation reaction is reported, which was successfully achieved for a large variety of functionalized aromatic rings incorporating diverse N-directing groups. By using simple alkali halides of MX type as the… read more here.
Keywords: nucleophilic reagent; alkali halides; halogenation; palladium catalysed ... See more keywords
Wannier Koopman method calculations of the band gaps of alkali halides
Sign Up to like & getrecommendations! Published in 2017 at "Applied Physics Letters"
DOI: 10.1063/1.4996743
Abstract: Correcting the band structure within the density functional theory (DFT) formalism is a long term goal for its development. Recently, we have proposed a Wannier Koopman method (WKM) to correct the DFT bandgap using the… read more here.
Keywords: koopman method; method calculations; method; wannier koopman ... See more keywords
FandMcenters in alkali halides: A theoretical study applying self-consistent dielectric-dependent hybrid density functional theory
Sign Up to like & getrecommendations! Published in 2020 at "Physical Review B"
DOI: 10.1103/physrevb.102.184108
Abstract: Point defects significantly change electronic properties of alkali halides and thereby enhance their reactivity. However, both the experimental and theoretical description of defects such as the $F$ center and the $M$ center are still far… read more here.
Keywords: consistent dielectric; theoretical study; dielectric dependent; self consistent ... See more keywords