Results 21 to 30 of about 6,398 (120)
Assessment of Scalar Relativistic Effects on Halogen Bonding and $σ$-Hole Properties [PDF]
arXiv, 2020 Halogen bond (X-bond) is a noncovalent interaction between a halogen atom and an electron donor. It is often rationalized by a region of the positive electrostatic potential on the halogen atom, so-called $\sigma$-hole. The X-bond strength increases with the atomic number of the halogen involved, thus for heavier halogens, relativistic effects become ...
arxiv
Tailoring topological states in silicene using different halogen-passivated Si(111) substrates [PDF]
Phys. Rev. B 97, 125301 (2018), 2017 We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy excitations in silicene is almost preserved in the presence of silicon substrate passivated by various halogens ...
arxiv +1 more source
Electronic and thermal conduction properties of halogenated porous graphene nanoribbons [PDF]
Journal of Materials Chemistry C 5, 4435 (2017), 2016 In the framework of density functional theory (DFT) calculations we investigate the electronic and thermal properties of porous graphene (PG) structures passivated with halogen atoms as possible candidates for efficient thermoelectric devices. Armchair and zig-zag halogenated PG nanoribbons are analyzed comparatively.
arxiv
Characterization of halogen-bridged binuclear metal complexes as hybridized two-band materials [PDF]
, 2001 We study the electronic structure of halogen-bridged binuclear metal (MMX) complexes with a two-band Peierls-Hubbard model. Based on a symmetry argument, various density-wave states are derived and characterized. The ground-state phase diagram is drawn within the Hartree-Fock approximation, while the thermal behavior is investigated using a quantum ...
arxiv +1 more source
Halogen Bond Structure and Dynamics from Molecular Simulations [PDF]
arXiv, 2019 Halogen bonding has emerged as an important noncovalent interaction in a myriad of applications, including drug design, supramolecular assembly, and catalysis. Current understanding of the halogen bond is informed by electronic structure calculations on isolated molecules and/or crystal structures that are not readily transferable to liquids and ...
arxiv
Broken-Symmetry Ground States of Halogen-Bridged Binuclear Metal Complexes [PDF]
, 1999 Based on a symmetry argument, we study ground states of what we call MMX-chain compounds, which are the new class of halogen-bridged metal complexes. Commensurate density-wave solutions of a relevant multi-band Peierls-Hubbard model are systematically revealed within the Hartree-Fock approximation. We numerically draw ground-state phase diagrams, where
arxiv +1 more source
Halogenation of Imidazolium Ionic Liquids. Thermodynamics Perspective [PDF]
arXiv, 2015 Imidazolium cations are promising for anion exchange membranes, and electrochemical applications and gas capture. They can be chemically modified in many ways including halogenation. Halogenation possibilities of the imidazole ring constitute a particular interest.
arxiv
Diversified essential properties in halogenated graphenes [PDF]
arXiv, 2017 The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the various halogen adsorptions.
arxiv
Halogen adsorption and reaction with Bi$_2$(Se,Te)$_3$ and Bi/Bi$_2$(Se,Te)$_3$ [PDF]
arXiv, 2018 Bi$_2$Se$_3$ and Bi$_2$Te$_3$, and these same surfaces covered with Bi films, are exposed to Br$_2$ and Cl$_2$ in ultra-high vacuum. Low energy electron diffraction (LEED) and low energy ion scattering (LEIS) are used to investigate the surface composition before and after halogen exposure.
arxiv