Now showing items 1-6 of 6
Single layer PbI2: Hydrogenation-driven reconstructions
(Royal Society of Chemistry, 2016)
By performing density functional theory-based calculations, we investigate how a hydrogen atom interacts with the surfaces of monolayer PbI2 and how one- and two-side hydrogenation modifies its structural, electronic, and ...
h-AlN-Mg(OH)2 van der Waals bilayer heterostructure: Tuning the excitonic characteristics
(American Physical Society, 2017-02)
Motivated by recent studies that reported the successful synthesis of monolayer Mg(OH)2 [Suslu, Sci. Rep. 6, 20525 (2016)2045-232210.1038/srep20525] and hexagonal (h-)AlN [Tsipas, Appl. Phys. Lett. 103, 251605 (2013)APPL ...
α-Silicene as oxidation-resistant ultra-thin coating material
(Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2017)
By performing density functional theory (DFT)-based calculations, the performance of a-silicene as oxidation-resistant coating on Ag(111) surface is investigated. First of all, it is shown that the Ag(111) surface is quite ...
Structural changes in a Schiff base molecular assembly initiated by scanning tunneling microscopy tip
(IOP Publishing, 2016-07)
We report the controlled self-organization and switching of newly designed Schiff base (E)-4-((4-(phenylethynyl) benzylidene) amino) benzenethiol (EPBB) molecules on a Au (111) surface at room temperature. Scanning tunneling ...
Ultra-thin ZnSe: Anisotropic and flexible crystal structure
By performing density functional theory-based calculations, we investigate the structural, electronic, and mechanical properties of the thinnest ever ZnSe crystal . The vibrational spectrum analysis reveals that the ...
Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene
(Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2017-08)
Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found ...