Charge Transfer Plasmons in Dimeric Electron Clusters

Elli Selenius, Sami Malola, Mikael Kuisma, Hannu Häkkinen*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


The tunability of the optical response of dimers of metal clusters and nanoparticles makes them ideal for many applications from sensing and imaging to inducing chemical reactions. We have studied charge transfer plasmons in separate and linked dimers of closed-shell electron clusters of 8 and 138 electrons using time-dependent density functional theory. The simple model clusters enable the systematic study of the charge transfer phenomenon from the electronic perspective. To identify the charge transfer plasmons, we have developed an index, the charge transfer ratio, for quantifying the charge transfer nature of the excitations. In addition, we analyze the induced transition density and the electron transitions contributing to the dipole moment at the charge transfer plasmon energies. Our results show that the optical response of the dimers is very sensitive to changes in the intercluster separation and in the width of the linking channel, with charge transfer plasmon peaks appearing at low energies for dimers with linking or sufficient electron cloud overlap.

Original languageEnglish
Pages (from-to)12645-12654
Number of pages10
JournalJournal of Physical Chemistry C
Issue number23
Publication statusPublished - 11 Jun 2020

Bibliographical note

Funding Information:
This work was supported by the Academy of Finland (Grants 294217 and 319208, H.H.’s Academy Professorship, and M.K.’s Academy Postdoctoral Grant 295602) and the Emil Aaltonen Foundation (E.S.’s PhD scholarship). The computations were done at the CSC - the Finnish IT Center for Science (Project COUPLES) and in the FGCI - Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533).

Publisher Copyright:
© 2020 American Chemical Society.


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