A first-principles study of the stability and structural, optical, and thermodynamic properties of hydrogenated silicene
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-020-01487-5
Abstract: The structural, electronic, optical, and thermodynamic properties of hydrogenated silicene (silicane) in three stable structures, viz. chair (C), boat (B), and tricycle (T), are studied using first-principles calculations. The band structure and density of states… read more here.
Keywords: thermodynamic properties; hydrogenated silicene; properties hydrogenated; optical thermodynamic ... See more keywords
Tuning the magnetic properties of hydrogenated bilayer graphene and graphene/h-BN heterostructures by compressive pressures
Sign Up to like & getrecommendations! Published in 2018 at "Carbon"
DOI: 10.1016/j.carbon.2018.01.102
Abstract: Abstract We investigated the electronic structure and magnetic properties of hydrogenated bilayer graphene and graphene/h-BN heterostructure as a function of applied uniaxial compression normal to the interface plane using van der Waals density functional theory.… read more here.
Keywords: bilayer graphene; graphene; magnetic properties; properties hydrogenated ... See more keywords
Magnetocaloric properties of hydrogenated Gd, Tb and Dy
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Magnetism and Magnetic Materials"
DOI: 10.1016/j.jmmm.2017.11.128
Abstract: Abstract The influence of hydrogen on magnetocaloric properties of three high purity heavy rare earths ( R ), gadolinium, terbium and dysprosium is studied. Hydrogenation procedure is performed using high purity hydrogen in a Sievert-type… read more here.
Keywords: hydrogen; magnetocaloric properties; phase; properties hydrogenated ... See more keywords
Tensile properties of hydrogenated hybrid graphene–hexagonal boron nitride nanosheets: a reactive force field study
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Simulation"
DOI: 10.1080/08927022.2020.1810854
Abstract: ABSTRACT Tensile properties of hydrogenated hybrid graphene–hexagonal boron nitride (h-BN) nanosheets were investigated atomistically using molecular dynamics simulations in conjunction with a reactive force field (ReaxFF). ReaxFF was chosen to provide more reliable results compared… read more here.
Keywords: hydrogenated hybrid; graphene hexagonal; hybrid graphene; hexagonal boron ... See more keywords
Properties of Hydrogenated Nanoporous SiC
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Nanomaterials"
DOI: 10.1155/2017/4705734
Abstract: Nanoporous silicon carbide is part of the important organosilicate class of low dielectric constant alloys. We report first-principles microscopic calculations of the properties of crystalline nanoporous SiCH systems. Properties examined include the density, pore size,… read more here.
Keywords: properties hydrogenated; topology; nanoporous sic; hydrogenated nanoporous ... See more keywords