Now showing items 1-3 of 3
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 ...
Hydrogenation-driven phase transition in single-layer TiSe2
(IOP Publishing, 2017-11)
First-principles calculations based on density-functional theory are used to investigate the effects of hydrogenation on the structural, vibrational, thermal and electronic properties of the charge density wave (CDW) phase ...
Hydrogen-induced sp2-sp3 rehybridization in epitaxial silicene
(American Physical Society, 2017-12)
We report on the hydrogenation of (3×3)/(4×4) silicene epitaxially grown on Ag(111) studied by in situ Raman spectroscopy and state-of-the-art ab initio calculations. Our results demonstrate that hydrogenation of (3×3)/(4×4) ...