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Showing 1 to 20 of 40 for “"HOMO-LUMO"”.
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Theoretical Investigation of the structures and stability of gas phase neutral and cationic TixOy clusters.
… removal energy, binding energy per atom and HOMO-LUMO gap have been used to examine the relative stability of TixO2x-1+ clusters. After analyzing the above criteria, we find that the ionization potential and HOMO-LUMO gap are more reliable, as the low ionization potential of the 2x-1 series …
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Density functional theory study of the conductivity of the biphenalenyl radical dimer
… by investigating the ground state energy, HOMO-LUMO gap, charge localization, and reorganization energies, as these are the main contributing factors to crystal conduction. We find that there is only a slight difference between the singlet state and triplet state HOMO-LUMO gaps. In …
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Electronic Properties of Transition Metal Doped Silicon Clusters
… und dem niedrigsten unbesetzten Molekülorbital (HOMO-LUMO gap) in Abhängigkeit der Clustergröße zeigt eine gute Übereinstimmung mit theoretischen Berechnungen desselben. Eine besondere Stellung hat hierbei das hochsymmetrische VSi16+ mit einem gemessenen HOMO-LUMO gap von (1.9 ± 0.2) eV. [1] M. …
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Towards Combined Computational and Experimental Studies on Toxicity of Silver Nanoparticles
… can accurately predict oxidation potentials (HOMO), reduction potentials (LUMO), and absorption spectra that can be used in studying toxicity mechanism of AgNPs through the oxidation pathway. Thus, computational methods for cyclic voltammetry and absorption spectroscopy that use DFT and …
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Chemoselective Oxidation of 6,13-Bis(decylthio) Pentacene
… ^-conjugated electronic structures possess small HOMO- LUMO gaps and high field effect mobility. Whereas there is much potential in devices made from pentacenes they do however undergo short lifetimes and poor processability due to photodegradation and poor solubility of pentacene. Previous …
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Chemistry of acenes, [60]fullerenes, cyclacenes and carbon nanotubes
… is a benchmark organic semiconductor due to low HOMO-LUMO gap and high charge carrier mobilities in its thin film. Its poor solubility and instability, however, limit its utility and overall cost effectiveness. We successfully synthesized several sulfur-functionalized acene derivatives that …
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From Hartree Product to Kohn-Sham and Beyond: Exploring Self-Interaction in Self-Consistent Field Methods
… are known to be the result of a vanishing HOMO-LUMO gap, which is further the result of SIE. A major motivation for developing QUOTR came from our desire to understand the "true" (albeit unphysical) ground state solutions in cases where KS-DFT could not be converged by a traditional …
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Small molecules based on novel electron-deficient acceptor units for organic electronic applications
… to polymers requires measures to shorten the HOMO-LUMO gap. A common approach is the incorporation of electron-deficient acceptor units into the donor molecule, lowering the LUMO level and therefore the HOMO-LUMO gap.Chapter 1 reviews band theory, the development of organic semiconductors, …
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Alkynylated acenothiadiazoles and N-heteroacenes: synthesis, functionalization, and study of the optical properties for optoelectronic and sensory materials
… semiconductor. Optical gaps and calculated HOMO-LUMO gaps show that these molecules, when compared to known N-type materials, should be easily injected with electrons. Additionally the crystal packing of these compounds shows favorable π-orbital overlap which should provide excellent charge …
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Synthesis, Isolation, and Characterization of Tb-based Large Cage TNT-EMFs and Dimetallic Endohedral Metalloazafullerenes
… the single-electron bond is low-lying at the HOMO-2 orbital and thereby resulting in a large HOMO-LUMO gap. It is, in fact, this large HOMO-LUMO gap and the low-lying single-electron orbital (hidden at HOMO-2) that are jointly responsible for the stability of M2@C79N. The single-electron bonds …
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Synthesis and Evaluation of New Antimicrobial Agents and Novel Organic Fluorophores
… in ethylene glycol (ε > 80 000 M-1cm-1). The HOMO-LUMO gaps of a family biphenyl sulfones were plotted against their Stokes shifts (in chloroform) giving an excellent linear correlation (R2 = 0.9978). These results suggested that the underlying photophysical processes are similar for all our …
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New Luminescent Organic and Organomatallic Materials for OLED Applications
… chemical modification. Cyclic voltammetric data, HOMO-LUMO calculations, and X-ray crystallographic analyses are also presented. Our study sheds new light on designing ambipolar molecules and we demonstrate a strategy for precisely tuning the singlet and triplet levels in charge transfer …
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Quantum Chemical Studies for the Engineering of Metal Organic Materials
… 2PA cross-section was found to be caused by a HOMO-LUMO+2 transition. This transition is strongly coupled to 1PA allowed Q-band HOMO-LUMO states by large transition dipoles. Alkyl carboxyl substituents delocalize the LUMO+2 orbital due to their strong ?-acceptor effect, enhancing transition …
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FROM SYNTHESIS TO APPLICATION:PORPHYRINS AS VERSATILE COMPOUNDS IN ENERGY, SENSING, AND CATALYSIS
… structure enables the precise adjustment of the HOMO-LUMO energy gap, resulting in a macrocycle with distinctive absorption and redox properties. This versatility makes it suitable for a wide range of applications, including disease treatment, sensor technology, catalysis, nonlinear optics, and …
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Dithienophospholes - new materials for molecular electronic devices
… of facile chemical modifications on the HOMO-LUMO band gap and packing properties of the system has been investigated. Small changes of the functional groups were found to have a strong influence not only on the optoelectronic properties, but also on the packing (structural) properties …
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Synthesis and characterisation of novel organic semiconductors
… than many other OSCs, due to their wider HOMO-LUMO gaps. The review regarding these interesting materials and recent literature examples are presented in Chapter 1. During the course of my PhD research work several novel diindenodithioenothiophene (DITT) based molecular and polymeric …
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Computation of Phosphorus-31 NMR chemical shifts of nickel complexes using density functional theory
… by examining Etriplet – Esinglet (ΔE) and the HOMO-LUMO energy gap as recommended in the literature; no evidence of multireference character was found.
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Synthesis and characterization of conjugated materials with phosphorus
… aryl substituted compounds performed smaller HOMO/LUMO gaps than alkyl substituted counterparts.</p><p>Cyclic voltammetry experiments display initial reduction waves (Epc, V vs. SCE, conc. is 0.001 M in THF) at -1.90 (Ph2-NBOP), -1.92 (Ph-NOPs), -2.02 (Ph-BOPs), and -2.12 …
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Redox-Active Trivalent Metallosurfactants With Low Global Symmetry For Molecule-Based Electronics: Spectroscopic, Electrochemical, And Amphiphilic Properties Of New Molecular Materials For Current-Voltage Measurements In M|lb-Monolayer|m Devices
… the phenylenediamine moiety, show formation of homogeneous conformal thin films at the air/water and air/solid interfaces. However, a possible amine/imine conversion is observed for gallium(III) and iron(III) complexes at the air/water interface. This interconversion is evident in the …
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Quantum mechanical origin of the plasmonic properties of noble metal nanoparticles
… TDDFT is analyzed. A large blue shift of the HOMO-LUMO absorption peak is observed with increasing silver content, in accordance with experimental results.
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