Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102394
Title: Modification of titanium and titanium dioxide surfaces by ion implantation: Combined XPS and DFT study
Authors: Boukhvalov, D. W.
Korotin, D. M.
Efremov, A. V.
Kurmaev, E. Z.
Borchers, C.
Zhidkov, I. S.
Gunderov, D. V.
Valiev, R. Z.
Gavrilov, N. V.
Cholakh, S. O.
Issue Date: 2015
Publisher: Wiley-VCH Verlag
Citation: Modification of titanium and titanium dioxide surfaces by ion implantation: Combined XPS and DFT study / D. W. Boukhvalov, D. M. Korotin, A. V. Efremov, et al. — DOI 10.1002/pssb.201451362 // Physica Status Solidi (B) Basic Research. — 2015. — Vol. 252. — Iss. 4. — P. 748-754.
Abstract: The results of XPS measurements (core levels and valence bands) of P+, Ca+, P+Ca+ and Ca+P+ ion implanted (E=30 keV, D=1×1017cm-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 is 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 the 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. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Keywords: DFT MODELLING
ION IMPLANTATION
SOFT X-RAYS
SURFACE MODIFICATION
TITANIUM
TITANIUM DIOXIDE
BIOCOMPATIBILITY
CALCIUM
CALCULATIONS
CORE LEVELS
DENSITY FUNCTIONAL THEORY
ELECTRONIC STRUCTURE
FILMS
HYDROXYAPATITE
ION IMPLANTATION
OXIDES
POSITIVE IONS
SURFACE TREATMENT
TITANIUM
TITANIUM DIOXIDE
TITANIUM METALLOGRAPHY
VALENCE BANDS
X RAY PHOTOELECTRON SPECTROSCOPY
X RAYS
CATION SUBSTITUTIONS
COMMERCIALLY PURE TITANIUMS
DOUBLE IMPLANTATION
FIRST PRINCIPLES DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS
IMPLANTED MATERIALS
SOFT X-RAY
TITANIUM DIOXIDE FILMS
TITANIUM DIOXIDE SURFACES
CALCIUM COMPOUNDS
URI: http://hdl.handle.net/10995/102394
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84926524418
PURE ID: 352021
6e295aae-21dc-4fe8-b070-99c5526db93c
ISSN: 3701972
DOI: 10.1002/pssb.201451362
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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