Structural and electronic properties of low-index surfaces of NbAl3 intermetallic with first-principles calculations
Sign Up to like & getrecommendations! Published in 2017 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2017.05.090
Abstract: Abstract The structural, electronic and surface properties of low-index surfaces of tetragonal NbAl 3 have been studied with first-principles plane-wave ultrasoft pseudo-potential method based on density functional theory. The atomic relaxations, surface energies and work… read more here.
Keywords: structural electronic; surface; properties low; index surfaces ... See more keywords
Ab initio simulation of structure and surface energy of low-index surfaces of stoichiometric α-Fe 2 O 3
Sign Up to like & getrecommendations! Published in 2018 at "Surface Science"
DOI: 10.1016/j.susc.2018.01.010
Abstract: Abstract The structure and surface energy of a series of low-index surfaces of stoichiometric α-Fe 2 O 3 (hematite) are investigated using the periodic Hartree–Fock approach with an a posteriori correction of the correlation energy.… read more here.
Keywords: energy; surface; index surfaces; structure surface ... See more keywords
Structure, Stability, and (Non)Reactivity of the Low-Index Surfaces of Crystalline B2O3–I
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b01347
Abstract: Diboron trioxide (B2O3) assumes critical importance as an effective oxidation inhibitor in prominent chemical applications. For instance, it has been extensively used in electrolysis and ceramic/glass technology. Results are presented of accurate quantum mechanical calculations… read more here.
Keywords: stability non; reactivity; index surfaces; structure stability ... See more keywords
Atomic structures of high Miller index surfaces of NiO
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Chemistry C"
DOI: 10.1039/d0tc04043f
Abstract: Recently metal–oxide catalysts have been actively studied, and the catalytic performance strongly depends on the detailed atomic structure at the surface. In addition, the steps or defects on the surface are believed to be particularly… read more here.
Keywords: atomic structures; miller index; surface; index surfaces ... See more keywords
A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces
Sign Up to like & getrecommendations! Published in 2022 at "Royal Society Open Science"
DOI: 10.1098/rsos.211516
Abstract: We present a comparative density functional theory investigation of the furfural (Ff) molecule on the low index Ni, Pd and Pt surfaces to understand its geometrical and electronic properties to gain mechanistic insights into the… read more here.
Keywords: molecule low; index surfaces; molecule; low index ... See more keywords
Chern numbers for the index surfaces of photonic crystals: Conical refraction as a basis for topological materials
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review A"
DOI: 10.1103/physreva.98.023826
Abstract: The classification of band structures by topological invariants provides a powerful tool for understanding phenomena such as the quantum Hall effect. This classification was originally developed in the context of electrons but can also be… read more here.
Keywords: chern numbers; numbers index; index surfaces; photonic crystals ... See more keywords