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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

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The full text will be freely available from 2020-04-22 11:26
Available from 2020-04-22 11:26

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Sangiovanni, Davide Giuseppe

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