Exploring the electronic structure and stability of HgF6: Exact 2-Component (X2C) relativistic DFT and NEVPT2 studies
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.05.007
Abstract: Abstract As a group 12 element, mercury locating at the sixth row with a valent electronic configuration of 5 d 10 6 s 2 has been treated as a main group element featuring +I and… read more here.
Keywords: component; exploring electronic; structure stability; structure ... See more keywords
Exploring the electronic, charge transport and lattice dynamic properties of two-dimensional phosphorene
Sign Up to like & getrecommendations! Published in 2019 at "Physica B: Condensed Matter"
DOI: 10.1016/j.physb.2019.07.054
Abstract: Abstract Two-dimensional nanostructures are emerging materials for device applications. Development of the field require materials with high carrier mobility and sufficient band gap. Two-dimensional black phosphorus (phosphorene) is a novel material with potential applications in… read more here.
Keywords: exploring electronic; charge transport; transport lattice; electronic charge ... See more keywords