Topic: Modeling of structural defects in fluorographene. Abstract: Fluorographene is a new 2D material, which has thanks to its properties a huge range of applications. From this reasons in the past years it has become an interesting material for many theoretical and experimental studies. In our thesis we focus on structural defects of FG. We…
Topic: Computer modeling of two-dimensional binary semiconductors properties using many-body methods. Abstract: Two-dimensional materials are very perspective for modern devices because of their exceptional properties, whether in pure form or heterostructures. However, practical preparation is very complicated, and it is essential to know what properties we can expect of such material. Computer modeling using many-body…
Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO2 (MDPI) Barbora Vénosová, Ingrid Jelemenská, Jozef Kožíšek, Peter Rapta, Michal Zalibera, Michal Novotný, Vladimir B. Arion and Lukáš Bučinský Abstract Two 15-membered octaazamacrocyclic nickel(II) complexes are investigated by theoretical methods to shed light on their affinity forwards…
Noncovalent Interactions by the Quantum Monte Carlo Method: Strong Influence of Isotropic Jastrow Cutoff Radiie (ACS) Roman Fanta and Matúš Dubecký Abstract We present a paradigmatic example of a strong effect of Jastrow cutoff radii setup on the accuracy of noncovalent interaction energy differences within one-determinant Slater–Jastrow fixed-node diffusion Monte Carlo (1FNDMC) simulations using isotropic…
Topic: Optical properties of defected fluorographene. Abstract: It has been shown that structural defects, which arise during the synthesis of 2D materials, can significantly influence their electronic and optical properties. In this bachelor thesis we have investigated, with the help of density functional theory,the effect of 5 structural defects on the optical properties of fluorographene.…
Topic: Fractional Charge Modeling in Atoms Abstract: The basic goal of this work is modeling of fractional charge and the associated study of the change in energy depending on the fractional charge and charge delocalization with using the DFT (B3LYP), DFT (PBE) and HF methods with the basis 6-31++G(d,p), on specific low-spin models 8 H,…
Giant Linear and Nonlinear Excitonic Responses in an Atomically Thin Indirect Semiconductor Nitrogen Phosphide (ACS) Miroslav Kolos, Luigi Cigarini, Rekha Verma, František Karlický, and Sitangshu Bhattacharya Abstract Large linear and nonlinear optical responses can be obtained from two-dimensional semiconductors with an indirect electronic gap. Here, we demonstrate exceptionally large exciton-driven responses such as the fundamental…
Ab initio molecular dynamics investigation of Cs adsorption on Mo(001): Beyond a single monolayer coverage. (Elsevier) Halima Said, Michal Novotný, Ivan Černušák, and Tomáš Bučko Abstract Ab initio molecular dynamics simulations have been conducted to investigate the properties of cesiated surface Mo(001) at the typical operating temperature of the negative hydrogen ion sources (423 K).…
