Modification of titanium and titanium dioxide surfaces by ion implantation : Combined XPS and DFT study. / 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.
In: Physica Status Solidi (B) Basic Research, Vol. 252, No. 4, 01.01.2015, p. 748-754.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Modification of titanium and titanium dioxide surfaces by ion implantation
T2 - Combined XPS and DFT study
AU - Boukhvalov, D. W.
AU - Korotin, D. M.
AU - Efremov, A. V.
AU - Kurmaev, E. Z.
AU - Borchers, C.
AU - Zhidkov, I. S.
AU - Gunderov, D. V.
AU - Valiev, R. Z.
AU - Gavrilov, N. V.
AU - Cholakh, S. O.
PY - 2015/1/1
Y1 - 2015/1/1
N2 - 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.
AB - 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.
KW - DFT modelling
KW - Ion implantation
KW - Soft X-rays
KW - Surface modification
KW - Titanium
KW - Titanium dioxide
UR - http://www.scopus.com/inward/record.url?scp=84926524418&partnerID=8YFLogxK
U2 - 10.1002/pssb.201451362
DO - 10.1002/pssb.201451362
M3 - Article
AN - SCOPUS:84926524418
VL - 252
SP - 748
EP - 754
JO - Physica Status Solidi (B): Basic Research
JF - Physica Status Solidi (B): Basic Research
SN - 0370-1972
IS - 4
ER -
ID: 35167947