Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability
Sign Up to like & getrecommendations! Published in 2021 at "Polyhedron"
DOI: 10.1016/j.poly.2021.115145
Abstract: Abstract The influence of superalkalis (Li4N and Li4O) doping on the structural, electrical, optical and nonlinear optical properties of the Al12N12 nanocage has been theoretically investigated through density functional theory. The research findings show the… read more here.
Keywords: li4n li4o; optical materials; superalkalis; al12n12 nanocage ... See more keywords
Influence of bi-alkali metals doping over Al12N12 nanocage on stability and optoelectronic properties: A DFT investigation
Sign Up to like & getrecommendations! Published in 2021 at "Radiation Physics and Chemistry"
DOI: 10.1016/j.radphyschem.2021.109457
Abstract: Abstract Bi-alkali metal atoms (Li2, Na2, K2) doped Al12N12 nanocages with remarkable stability are achieved for the first-time using density functional theory. Bi-alkali doping is a highly efficient technique to bring high stability as compared… read more here.
Keywords: alkali metal; al12n12 nanocage; metal atoms; stability ... See more keywords
TD-DFT, NBO, AIM, RDG and Thermodynamic Studies of Interactions of 5-Fluorouracil Drug with Pristine and P-doped Al12N12 Nanocage
Sign Up to like & getrecommendations! Published in 2020 at "Physical Chemistry Research"
DOI: 10.22036/pcr.2020.213588.1714
Abstract: In the present study, the capability of the pristine and P-doped Al12N12 nanocage to deliver and detect of 5-Fluorouracil (5-FU) anticancer drug are investigated using the density functional theory (DFT) at the cam-B3LYP/6-31G(d, P) level… read more here.
Keywords: drug; doped al12n12; al12n12 nanocage; aim ... See more keywords