Modification of titanium and titanium dioxide surfaces by ion implantation: Combined XPS and DFT study
| Autor: | Boukhvalov, D. W., Korotin, D. M., Efremov, A. I., Kurmaev, E. Z., Borchers, Ch., Zhidkov, I. S., Gunderov, D. V., Valiev, R. Z., Gavrilov, N. V., Cholakh, S. O. |
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| Jazyk: | angličtina |
| Rok vydání: | 2015 |
| Předmět: |
VALENCE BANDS
TITANIUM DIOXIDE ELECTRONIC STRUCTURE FOS: Physical sciences TITANIUM METALLOGRAPHY IMPLANTED MATERIALS FILMS BIOCOMPATIBILITY CALCIUM CATION SUBSTITUTIONS TITANIUM DIOXIDE SURFACES COMMERCIALLY PURE TITANIUMS TITANIUM DIOXIDE FILMS SURFACE TREATMENT X RAY PHOTOELECTRON SPECTROSCOPY Physics - Biological Physics SOFT X-RAYS DENSITY FUNCTIONAL THEORY SURFACE MODIFICATION OXIDES DOUBLE IMPLANTATION Condensed Matter - Materials Science CORE LEVELS Materials Science (cond-mat.mtrl-sci) Computational Physics (physics.comp-ph) DFT MODELLING HYDROXYAPATITE FIRST PRINCIPLES DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS CALCULATIONS X RAYS CALCIUM COMPOUNDS Biological Physics (physics.bio-ph) TITANIUM POSITIVE IONS SOFT X-RAY ION IMPLANTATION Physics - Computational Physics |
| Zdroj: | Phys. Status Solidi B Basic Res. Physica Status Solidi (B) Basic Research |
| Popis: | The results of XPS measurements (core levels and valence bands) of P+, Ca+, P+Ca+ and Ca+P+ ion implanted (E=30 keV, D=1x1017 cm-2) commercially pure titanium (cp-Ti) and first-principles density functional theory (DFT) calculations demonstrates formation of various structural defects in titanium dioxide films formed on the surface of implanted materials. We have found that for double implantation (Ti:P+,Ca+ and Ti:Ca+,P+) the outermost surface layer formed mainly by Ca and P, respectively, i.e. the implantation sequence is very important. The DFT calculations show that under P+ and Ca+P+ ion implantation the formation energies for both cation (P-Ti) and anion (P-O) substitutions are comparable which can induce the creation of [PO4]3- and Ti-P species. For Ca+ and P+Ca+-ion implantation the calculated formation energies correspond to Ca2+-Ti4+ cation substitution. This conclusion is in agreement with XPS Ca 2p and Ti 2p core levels and valence band measurements and DFT calculations of electronic structure of related compounds. The conversion of implanted ions to Ca2+ and [PO4]3- species provides a good biocompatibility of cp-Ti for further formation of hydroxyapatite. 18 pages, 6 figures, 3 tables, accepted phys. stat. solidi (b) |
| Databáze: | OpenAIRE |
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