Vibrational Properties of Pristine and Lithium‐Intercalated Black Phosphorous under High‐Pressure
Sign Up to like & getrecommendations! Published in 2021 at "Annalen der Physik"
DOI: 10.1002/andp.202100187
Abstract: Structural evolution of Li‐intercalated and pristine black phosphorous (BP) under high‐pressure (up to ≈8 GPa) is studied using in situ Raman spectroscopy. Even though both materials show a monotonic blueshift of the out‐of‐plane vibrational mode… read more here.
Keywords: vibrational properties; black phosphorous; pressure; phosphorous high ... See more keywords
Investigation into molecular properties of pristine corannulene and its analogs with B/N-doping at hub location
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.113002
Abstract: Abstract A suitable approach to modify the fundamental nature of π-conjugated systems is to embed of the elements of the main groups into their framework, giving rise to attractive electronic and optoelectronic properties. We have… read more here.
Keywords: properties pristine; investigation molecular; hub; molecular properties ... See more keywords
Chirality dependent structural, electronic and mechanical properties of pristine Ag, Au and Pt nanotubes: A DFT study
Sign Up to like & getrecommendations! Published in 2021 at "Physica E: Low-dimensional Systems and Nanostructures"
DOI: 10.1016/j.physe.2021.114745
Abstract: Abstract We have performed a DFT (Density Functional Theory) based study on structural, electronic, and mechanical properties of pristine noble metal (Ag, Au, Pt) nanotubes of different chiralities. Binding energy values of all studied nanotubes… read more here.
Keywords: properties pristine; electronic mechanical; mechanical properties; structural electronic ... See more keywords
Structural, electronic and optical properties of pristine and functionalized MgO monolayers: a first principles study
Sign Up to like & getrecommendations! Published in 2020 at "RSC Advances"
DOI: 10.1039/d0ra05030j
Abstract: In this paper, we present a detailed investigation of the structural, electronic, and optical properties of pristine, nitrogenated, and fluorinated MgO monolayers using ab initio calculations. read more here.
Keywords: properties pristine; mgo monolayers; structural electronic; optical properties ... See more keywords