N.C.S.R. "Demokritos"


Department of Materials Science

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3. Atomistic scalensimulations using computational packages

Electronic structure calculations and material modeling based on ab-initio methods such as Density Functional Theory (DFT) using computational packages (e.g. Quantum Espresso). At the moment we are interested in the absorption of small molecules on TiO2 surfaces, because it is relevant to wide range technological applications such as photocatalysis.

We have studied the TiO2 surface doped with Cu in proportions (Ti / Cu = 1 / 1 and Ti / Cu = 1 / 4) and we observed that both in rutile and anatase appear intermediate levels within the energy gap. Intermediate levels were also observed in the case of anatase which was doped with N. Finally, the energy gap seems to be reduced when we dope TiO2 (anatase) with F or O.

Department of Materials Science, N.C.S.R. "Demokritos", 153 10 Aghia Paraskevi, Attiki, phone: +30 210 6503381, fax: +30 210 6519430
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