Sökning: "molecular orbitals"

Visar resultat 1 - 5 av 8 uppsatser innehållade orden molecular orbitals.

1. 1. Charge transfer states at polymer solar cell interfaces : Insights from atomic-scale modeling

   Master-uppsats, Karlstads universitet/Institutionen för ingenjörsvetenskap och fysik (from 2013)

   Författare :Rickard Svensson; [2022]
   Nyckelord :organic solar cells; OSC; polymer; interface; charge transfer; non-fullerene acceptor; PYT; PBDB-T; DFT; TD-DFT; conformation; alkyl groups; methylation; HOMO; LUMO; FMO; NTO; UV-Vis; DOS; exciton; exciton binding energy; dipole moment; open-circuit voltage; organiska solceller; OSC; polymer; gränssnitt; laddningsöverföring; icke-fullerenacceptor; PYT; PBDB-T; DFT; TD-DFT; konformation; alkylgrupper; metylering; HOMO; LUMO; FMO; NTO; UV-Vis; DOS; exciton; excitonbindningsenergi; dipolmoment; tomgångsspänning;

   Sammanfattning : Organic solar cells (OSCs) based on non-fullerene acceptors (NFAs) have attracted a great deal of attention in recent years due to their rapidly increasing efficiency and enormous potential. In this work, the optical and electronic properties of systems containing the very promising non-fullerene acceptor PYT have been thoroughly studied with the use of the density functional theory (DFT) and the time-dependent density functional theory (TDDFT). LÄS MER

3. 2. Studying the Dissociation Dynamics of Carbon Dioxide

   Master-uppsats, Lunds universitet/Fysiska institutionen; Lunds universitet/MAX IV-laboratoriet

   Författare :Claudiu Bulbucan; [2017]
   Nyckelord :Physics and Astronomy;

   Sammanfattning : Small molecules, and their fragmentation to smaller constituents upon excitation, are often used to understand how the bonds in a molecule are formed and how they break. One of such widely studied model molecule is CO2. This study aims at extending the knowledge of dissociation of carbon dioxide by measuring also the negatively charged fragments. LÄS MER

4. 3. Molecular symmetry: symmetrization of molecules and molecular orbitals

   Master-uppsats, Lunds universitet/Kemiska institutionen

   Författare :Marcus Johansson; [2015]
   Nyckelord :Quantum Chemistry; Symmetry; Symmetrization; Molecular Orbitals; Wavefunction; Point Group; Algorithm; Projection; Molecular Modelling; Code; Chemistry;

   Sammanfattning : A new code for automatic detection of point groups and for symmetrization of molecular geometry and wavefunctions is presented. Performance and accuracy improvements to a previously designed algorithm for point group determination and an algorithm for symmetrization of said point groups, using linear transformations onto predefined coordinates is described. LÄS MER

5. 4. STM Study of PTCDA on Pb/Si(111) 1×1

   Uppsats för yrkesexamina på avancerad nivå, Fakulteten för teknik- och naturvetenskap

   Författare :David Juteräng; [2012]
   Nyckelord :PTCDA; STM; Silicon; Lead;

   Sammanfattning : The interaction and orbital energy levels of 3,4,9,10-perylene-tetracarboxylic dianhydride (PTCDA) molecules on a Pb/Si(111) 1x1 substrate have been investigated. A Si(111) sample was annealed to form the 7x7 configuration. 1.5 monolayer of Pb was evaporated onto the surface, which was then annealed. LÄS MER

7. 5. Structural and electronic properties of bare and organosilane-functionalized ZnO nanopaticles

   Magister-uppsats, Institutionen för fysik, kemi och biologi

   Författare :Linda Angleby; [2010]
   Nyckelord :ZnO; nanoparticles; DFT; first principal calculations; electronic structure; lattice energy; band gap; adsorption; MPTMS; organosilane; functionalization; geometry optimization; molecular orbitals; adsorption energy; HOMO; LUMO.;

   Sammanfattning : A systematic study of trends in band gap and lattice energies for bare zinc oxide nanoparticles were performed by means of quantum chemical density functional theory (DFT) calculations and density of states (DOS) calculations. The geometry of the optimized structures and the appearance of their frontier orbitals were also studied. LÄS MER