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Structural and electronic properties of bare and organosilane-functionalized ZnO nanopaticles
Linköping University, Department of Physics, Chemistry and Biology.
2010 (English)Independent thesis Advanced level (degree of Master (One Year)), 30 credits / 45 HE creditsStudent thesis
Abstract [en]

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.

Place, publisher, year, edition, pages
2010. , 26 p.
Keyword [en]
ZnO, nanoparticles, DFT, first principal calculations, electronic structure, lattice energy, band gap, adsorption, MPTMS, organosilane, functionalization, geometry optimization, molecular orbitals, adsorption energy, HOMO, LUMO.
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-58691ISRN: LITH-IFM-EX--08/1933--SEOAI: diva2:344953
Physics, Chemistry, Mathematics
Available from: 2010-08-23 Created: 2010-08-23 Last updated: 2011-03-22Bibliographically approved

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Department of Physics, Chemistry and Biology
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