Essays about: "Molecular Orbitals"

Showing result 1 - 5 of 8 essays containing the words Molecular Orbitals.

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

    University essay from Karlstads universitet/Institutionen för ingenjörsvetenskap och fysik (from 2013)

    Author : Rickard Svensson; [2022]
    Keywords : 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;

    Abstract : 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). READ MORE

  3. 2. Studying the Dissociation Dynamics of Carbon Dioxide

    University essay from Lunds universitet/Fysiska institutionen; Lunds universitet/MAX IV-laboratoriet

    Author : Claudiu Bulbucan; [2017]
    Keywords : Physics and Astronomy;

    Abstract : 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. READ MORE

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

    University essay from Lunds universitet/Kemiska institutionen

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

    Abstract : 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. READ MORE

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

    University essay from Fakulteten för teknik- och naturvetenskap

    Author : David Juteräng; [2012]
    Keywords : PTCDA; STM; Silicon; Lead;

    Abstract : 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. READ MORE

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

    University essay from Institutionen för fysik, kemi och biologi

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

    Abstract : 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. READ MORE