Search results for "DENSITY FUNCTIONAL THEORY"
showing 10 items of 981 documents
Azole-containing cationic bis-cyclometallated iridium(iii) isocyanide complexes: a theoretical insight into the emission energy and emission efficien…
2019
Using a density functional theory approach, we explore the emission properties of a family of bis-cyclometallated cationic iridium(iii) complexes of general formula [Ir(C^N)2(CN-tert-Bu)2]+ that have tert-butyl isocyanides as neutral auxiliary ligands. Taking the [Ir(ppy)2(CN-tert-Bu)2]+ complex (Hppy = 2-phenylpyridine) as a reference, the effect of replacing the pyridine ring in the cyclometallating ppy ligand by a five-membered azole ring has been examined. To this end, two series of complexes differing by the nature of the atom (either nitrogen or carbon) linking the azole to the phenyl ring of the cyclometallating ligand have been designed. Each series is composed of three molecules ha…
Searching for new borondifluoride β -diketonate complexes with enhanced absorption/emission properties using ab initio tools
2018
International audience; The rational design of fluorophores with enhanced absorption/emission properties increasingly relies on theoretical chemistry, as new ab initio methods suited for electronically excited-states reduce the gap between calculated and experimental results. In this framework, Time-Dependent Density Functional Theory (TD-DFT) emerges as an attractive option as it often provides accurate results at a moderate computational cost. Here, we perform a TD-DFT-SOS-CIS(D) study of a panel of 18 borondifluoride β-diketonate complexes that can be classified as: curcuminoids, hemicurcuminoids, their ethynylene analogues, and 2′-hydroxy-chalcones. First, we reproduce the experimental …
Dynamics of Singlet Oxygen Molecule Trapped in Silica Glass Studied by Luminescence Polarization Anisotropy and Density Functional Theory
2020
The support from M-ERANET project “MyND” is acknowledged. A.A., M.M-S., and L.R. were supported by the Research Council of Lithuania (Grant M-ERA.NET-1/2015). The authors thank A. Pasquarello for providing the structures of the amorphous SiO 2 matrix for our computational work and K. Kajihara (Tokyo Metropolitan University) for valuable advice in PL kinetics measurements.
Interdependence of Oxygenation and Hydration in Mixed-Conducting (Ba,Sr)FeO3-δPerovskites Studied by Density Functional Theory
2020
Financial support by the German–Israeli Foundation for Scientific Research and Development (grant I-1342-302.5/2016) and the Latvian Council of Science (grant lzp-2018/1-0147 (D.G., E.A.K.)) is gratefully acknowledged. The authors further thank Guntars Zvejnieks for help with CRYSTAL code calculations.
Crystal chemical characterization of mullite-type aluminum borate compounds
2017
Abstract Al-rich aluminum borates were prepared by different synthesis routes using various Al/B ratios, characterized by diffraction methods, spectroscopy and prompt gamma activation analysis. The 11B NMR data show a small amount of BO4 species in all samples. The chemical analysis indicates a trend in the Al/B ratio instead of a fixed composition. Both methods indicate a solid solution Al5−xB1+xO9 where Al is substituted by B in the range of 1–3%. The structure of B-rich Al4B2O9 (C2/m, a=1488 pm, b=553 pm, c=1502 pm, s=90.6°), was re-investigated by electron diffraction methods, showing that structural details vary within a crystallite. In most of the domains the atoms are orderly distrib…
Theoretical and Experimental Study of (Ba,Sr)TiO 3 Perovskite Solid Solutions and BaTiO 3 /SrTiO 3 Heterostructures
2019
This study was supported by the ERA-NET HarvEnPiez project. The authors would like to thank their national funding agencies (Latvian State Education Development Agency, Slovenian Ministry of Higher Education, Science and Technology, Romanian National Authority for Scientific Research and Innovation, CCCDI-UEFISCDI, project number 49/2016 within PNCDI III – M-ERA NET Program).
Periodic models in quantum chemical simulations ofF centers in crystalline metal oxides
2007
We present a survey of recent first principles simulations of the neutral oxygen vacancies (F centers) existing as native or radiation-induced point defects in various crystalline metal oxides in different forms (bulk, bare substrate surface, and on the interface with metal adsorbates). We mainly consider periodic models in calculations of point defects using the metal oxide supercell or cyclic clusters. We compare different formalisms of first principles calculations, mostly the Density Functional Theory (DFT) as implemented in the framework of either localized basis set of atomic orbitals or delocalized basis sets of plane waves. We analyze in detail the structural and electronic properti…
Excited-state non-radiative decay in stilbenoid compounds: An: Ab initio quantum-chemistry study on size and substituent effects
2019
In the framework of optoelectronic luminescent materials, non-radiative decay mechanisms are relevant to interpret efficiency losses. These radiationless processes are herein studied theoretically for a series of stilbenoid derivatives, including distyrylbenzene (DSB) and cyano-substituted distyrylbenzene (DCS) molecules in vacuo. Given the difficulties of excited-state reaction path determinations, a simplified computational strategy is defined based on the exploration of the potential energy surfaces (PES) along the elongation, twisting, and pyramidalization of the vinyl bonds. For such exploration, density functional theory (DFT), time-dependent (TD)DFT, and complete-active-space self-co…
Four-faceted nanowires generated from densely-packed TiO2 rutile surfaces: Ab initio calculations
2013
Abstract Two-dimensional (2D) slabs and monoperiodic (1D) nanowires orthogonal to the slab surface of rutile-based TiO 2 structure terminated by densely-packed surfaces and facets, respectively, have been simulated in the current study. The procedure of structural generation of nanowires (NWs) from titania slabs (2D → 1D) is described. We have simulated: ( i ) (110), (100), (101) and (001) slabs of different thicknesses as well as ( ii ) [001]- and [110]-oriented nanowires of different diameters terminated by either four types of related {110} facets or alternating { 1 1 ¯ 0 } and {001} facets, respectively. Nanowires have been described using both the Ti atom-centered rotation axes as well…
The local atomic structure and thermoelectric properties of Ir-doped ZnO: hybrid DFT calculations and XAS experiments
2021
We greatly acknowledge the financial support via the ERAF Project No. 1.1.1.1/18/A/073. Calculations have been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme. A. C. gratefully acknowledges the technical support received from KTH-PDC. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2