uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • 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
Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional
Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem & Biol, S-10691 Stockholm, Sweden..
Weizmann Inst Sci, Dept Mat & Interfaces, IL-76100 Rehovot, Israel..
Weizmann Inst Sci, Dept Mat & Interfaces, IL-76100 Rehovot, Israel..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2017 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 147, no 4, 044301Article in journal (Refereed) Published
Abstract [en]

We analyse the valence electronic structure of cobalt phthalocyanine (CoPc) by means of optimally tuning a range-separated hybrid functional. The tuning is performed by modifying both the amount of short-range exact exchange (alpha) included in the hybrid functional and the range-separation parameter (gamma), with two strategies employed for finding the optimal gamma for each alpha. The influence of these two parameters on the structural, electronic, and magnetic properties of CoPc is thoroughly investigated. The electronic structure is found to be very sensitive to the amount and range in which the exact exchange is included. The electronic structure obtained using the optimal parameters is compared to gas-phase photo-electron data and GWcalculations, with the unoccupied states additionally compared with inverse photo-electron spectroscopy measurements. The calculated spectrum with tuned gamma, determined for the optimal value of alpha = 0.1, yields a very good agreement with both experimental results and with GW calculations that well-reproduce the experimental data.

Place, publisher, year, edition, pages
2017. Vol. 147, no 4, 044301
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-333518DOI: 10.1063/1.4993623ISI: 000406347200011PubMedID: 28764387OAI: oai:DiVA.org:uu-333518DiVA: diva2:1156937
Funder
Swedish Research Council, 2014-3776Knut and Alice Wallenberg Foundation, KAW-2013.0020
Available from: 2017-11-14 Created: 2017-11-14 Last updated: 2017-11-14Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Authority records BETA

Brena, Barbara

Search in DiVA

By author/editor
Brena, Barbara
By organisation
Materials Theory
In the same journal
Journal of Chemical Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 22 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • 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