Modification of titanium and titanium dioxide surfaces by ion implantation: Combined XPS and DFT study

D. W. Boukhvalov, D. M. Korotin, A. V. Efremov, E. Z. Kurmaev, C. Borchers, I. S. Zhidkov, D. V. Gunderov, R. Z. Valiev, N. V. Gavrilov, S. O. Cholakh

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)748-754
Number of pages7
JournalPhysica Status Solidi (B) Basic Research
Issue number4
Publication statusPublished - 1 Apr 2015
Externally publishedYes


  • DFT modelling
  • Ion implantation
  • Soft X-rays
  • Surface modification
  • Titanium
  • Titanium dioxide


Dive into the research topics of 'Modification of titanium and titanium dioxide surfaces by ion implantation: Combined XPS and DFT study'. Together they form a unique fingerprint.

Cite this