Sökning: "organosilane"

Hittade 1 uppsats innehållade ordet organosilane.

  1. 1. 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