ListarQFA_Articles por tema "Density functional theory"
Mostrando ítems 1-8 de 8
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A computational study of the negative LiIn modified anode and its interaction with β-Li3PS4 solid-electrolyte for battery applications
Royal Society of Chemistry (2024-05-14)All-solid-state lithium batteries (ASSLBs) have sparked interest due to their far superior energy density compared to current commercial material, but the heightened reactivity of the negative Li electrode can compromise ... -
A joint computational and experimental study of a novel dioxomolybdenum(VI) complex bearing chiral N,N-dimethyllactamide ligand
Elsevier (2011)A new cis-dioxomolybdenum complex MoO2(DMLA)2 (DMLA = N,N-dimethyllactamide) has been synthesized and characterized by X-ray crystallography, H NMR and IR spectroscopies and electronic structure calculations at DFT/B3LYP ... -
Density Functional Theory Study on the Structural and Electronic Properties of Low Index Rutile Surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 Composite Systems
American Chemical Society (2008-08)The present study is concerned with the structural and electronic properties of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. Periodic quantum mechanical method with density functional theory at the B3LYP level ... -
Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3
American Institute of Physics (AIP Publishing LLC) (2013)First-principles calculations set the comprehension over performance of novel cathodoluminescence (CL) properties of BaZrO3 prepared through microwave-assisted hydrothermal. Ground (singlet, s*) and excited (singlet s** ... -
Quantum Mechanics Insight into the Microwave Nucleation of SrTiO3 Nanospheres
American Chemical Society (2012)An extensive investigation of strontium titanate, SrTiO3 (STO), nanospheres synthesized via a microwave-assisted hydrothermal (MAH) method has been conducted to gain a better insight into thermodynamic, kinetic, and reaction ... -
Structural and Electronic Effects of Incorporating Mn in TiO2 Films Grown by Sputtering: Anatase versus Rutile
American Chemical Society (2012)Pure and Mn-doped TiO 2 films have been deposited by sputtering technique onto SiO 2 substrates. The films display a compact columnar morphology, as revealed by scanning electron microscopy. X-ray diffraction and Raman ... -
Thermodynamic and electronic study of Ga1−xMnxN films. A theoretical study
Elsevier (2011-05-14)Periodic slab calculations based on density functional theory were performed at the B3LYP level to gain insight into the surfaces of wurtzite GaN nanostructures. The (1010) and (1120) GaN surfaces are the most thermodynamically ... -
Toward an Understanding of the Growth of Ag Filaments on a-.Ag2WO4 and Their Photoluminescent Properties: A Combined Experimental and Theoretical Study
American Chemical Society (2013-12)A combined experimental and theoretical study was conducted on the structure and electronic properties of α-Ag2WO4 to clarify the nucleation and growth processes of Ag filaments on α-Ag2WO4 crystals induced by electron ...