liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Copper adatom, admolecule transport, and island nucleation on TiN(0 0 1) via ab initio molecular dynamics
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-1379-6656
2018 (English)In: Applied Surface Science, ISSN 0169-4332, E-ISSN 1873-5584, Vol. 50, p. 180-189Article in journal (Refereed) Published
Abstract [en]

Density-functional ab initio molecular dynamics (AIMD) simulations are carried out to determine Cu adatom and admolecule transport properties as a function of temperature, as well as atomistic processes leading to formation of Cu/TiN(0 0 1) islands at 350 K. At very low temperatures T ≤ 200 K, Cu adatoms (Cuad) migrate among favored fourfold-hollow surface sites by passing across atop-Ti metastable positions. For increasing temperatures, however, Cuad transport becomes progressively more isotropic, and switches continuously from normal- to super-diffusive with mean-square displacement dependencies on time that alternate between linear and exponential. Despite that, the Cuad diffusivity D can be expressed by a fairly Arrhenius-like behavior D(T) = 8.26(×2±1) × 10−4 cm2 s−1exp[(−0.04 ± 0.01 eV)/(kBT)] over the entire investigated temperature range (100 ≤ T ≤ 1000 K). AIMD simulations also reveal that the condensation of Cu adatoms into Cux>1 adspecies is kinetically hindered by long-range (>5.5 Å) adatom/adatom repulsion. During Cu island nucleation, all Cu atoms occupy atop-N positions indicating favored Cu(0 0 1)/TiN(0 0 1) epitaxial growth. Nevertheless, Cu agglomerates formed by five, or more, atoms tend to arrange in 3D structures, which maximize intracluster bonds while minimizing film/substrate interactions. Results here presented provide insights for understanding the properties of weakly-interacting metal/substrate interface systems in general.

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 50, p. 180-189
National Category
Chemical Sciences Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-148576DOI: 10.1016/j.apsusc.2018.04.191ISI: 000433199000021OAI: oai:DiVA.org:liu-148576DiVA, id: diva2:1217881
Note

Funding agencies: Olle Engkvist Foundation

Available from: 2018-06-13 Created: 2018-06-13 Last updated: 2019-06-28

Open Access in DiVA

fulltext(1143 kB)105 downloads
File information
File name FULLTEXT01.pdfFile size 1143 kBChecksum SHA-512
ca808367e25b3a41145a2112674b4a9ca096cf395416ee908e937a2925183a127706d3eaeae1ac3e396b5a243559765bb5bb26f9b26d7ff00837b394738d1144
Type fulltextMimetype application/pdf

Other links

Publisher's full text

Authority records

Sangiovanni, Davide Giuseppe

Search in DiVA

By author/editor
Sangiovanni, Davide Giuseppe
By organisation
Theoretical PhysicsFaculty of Science & Engineering
In the same journal
Applied Surface Science
Chemical SciencesCondensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar
Total: 105 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 108 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf