Structural and electronic properties of bare and organosilane-functionalized ZnO nanopaticles

Detta är en Magister-uppsats från 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. The particles studied varied in sizes from (ZnO)6 up to (ZnO)192.The functionalization of bare and hydroxylated ZnO surfaces with MPTMS was studied with emphasis on the adsorption energies for adsorption to different surfaces and the effects on the band gap for such adsorptions.

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