Adsorption of atomic and molecular monolayers on Pt-supported graphene (Elsevier) Markéta Stachová, Matúš Dubecký, and František Karlický Abstract Adsorption energies of monolayers of noble gases (Ar, Kr, Xe) and small molecules (N, O, CO, CH, CH, and CH) on graphene supported by Pt(111) surface were computed by DFT, corrected for temperature and zero-point effects, and,…
Large Exciton-Driven Linear and Nonlinear Optical Processes in Monolayers of Nitrogen Arsenide and Nitrogen Antimonide (ACS) Miroslav Kolos, Rekha Verma, František Karlický and Sitangshu Bhattacharya Abstract We demonstrate that atomically thin nitrogen-based binary group V wide band gap indirect semiconductors (β-NX (X = As, Sb)) embody 3-fold valley degenerated band structures and strong linear and…
Bandgap engineering and modulation of thermodynamic, and optical properties of III-N monolayers XN (X=In, Ga & Al) by mutual alloying (IOP) Nilesh Kumar, Rajneesh Chaurasiya, František Karlický and Ambesh Dixit Abstract We investigated the structural, thermodynamic, and optoelectronic properties of InxAl1-xN, InxGa1-xN, and GaxAl1-xN alloys for x = 0.25, 0.50 and 0.75. The optimized lattice…
Iron Nitride Nanoparticles for Enhanced Reductive Dechlorination of Trichloroethylene. (ACS) Miroslav Brumovský, Jana Oborná, Vesna Micić, Ondřej Malina, Josef Kašlík, Daniel Tunega, Miroslav Kolos, Thilo Hofmann, František Karlický, and Jan Filip Abstract Nitriding has been used for decades to improve the corrosion resistance of iron and steel materials. Moreover, iron nitrides (FexN) have been shown…
Optical gaps and excitons in semiconducting transition metal carbides (MXenes). (RSC) Tomi Ketolainen and František Karlický Abstract We use time-dependent density functional theory together with the HSE06 hybrid functional to investigate the optical and excitonic properties of two-dimensional transition metal carbides, MXenes. We determine reliable optical gaps, optical absorbance spectra, and exciton features for a…
DFTB investigations of the electronic and magnetic properties of fluorographene with vacancies and with adsorbed chemical groups (RSC) Taoufik Sakhraoui and Frantisek Karlicky Abstract The electronic and magnetic properties of fluorographene (CF) in presence of F-vacancies defects and/or chemical groups (-OH, -CN, and -NH2) were computationally investigated within the framework of the Density Functional Tight-binding…
The Ruthenium Nitrosyl Moiety in Clusters: Trinuclear Linear μ-Hydroxido Magnesium(II)-Diruthenium(II), μ3-Oxido Trinuclear Diiron(III)–Ruthenium(II), and Tetranuclear μ4-Oxido Trigallium(III)-Ruthenium(II) Complexes (ACS) Iryna Stepanenko, Pavlo Mizetskyi, Ewelina Orlowska, Lukáš Bučinský, Michal Zalibera, Barbora Vénosová, Martin Clémancey, Geneviève Blondin, Peter Rapta, Ghenadie Novitchi, Wolfgang Schrader, Dominik Schaniel, Yu-Sheng Chen, Martin Lutz, Jozef Kožíšek, Joshua Telser, and Vladimir B. Arion…
Electronic structure of (MePh3P)2[NiII(bdtCl2)2]·2(CH3)2SO and (MePh3P)[NiIII(bdtCl2)2] (bdtCl2 = 3,6-dichlorobenzene-1,2-dithiolate) (Wiley) J. Adamko Koziskova, Y.-S. Chen, S.-Y. Grass, Y.-C. Chuang, I.-J. Hsu, Y. Wang, M. Lutz, A. Volkov, P. Herich, B. Vénosová, I. Jelemenská, L. Bučinský, M. Breza and J. Kožíšek Abstract High-resolution X-ray diffraction experiments, theoretical calculations and atom-specific X-ray absorption experiments were used to…
Induced ferromagnetism on late transition metals adsorbed on Antimony Arsenide monolayer from First-Principles (Elsevier) Taoufik Sakhraoui, Assil Bouzid Abstract We investigate the structural, electronic and magnetic properties of transition metal (including Mn, Fe, Co, Ni, Cu, Rh and Pd) adsorbed on SbAs monolayer by using density functional theory. We found that an induced magnetic moment…
