Photoabsorption spectra of (Mo/W)@Au12Si60 clusters from time-dependent DFT calculations

Junais Habeeb Mokkath, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


The electronic structure and photoabsorption spectrum of encapsulated (Mo/W)@Au12Si60 clusters are theoretically investigated via static and time-dependent density functional theory. The photoabsorption spectrum is calculated both at the scalar relativistic and spin-orbit coupling levels. The encapsulated (Mo/W)@Au12 clusters interact with the Si and thus stabilize the Si60 cage. The spin-orbit coupling strongly affects the optical properties of (Mo/W)@Au12 clusters as it leads to a splitting of spectral lines together with an intensity redistribution, whereas the spectra of (Mo/W)@Au12Si60 clusters show hardly any difference. The nanoscale properties thus can be tuned by choosing the endohedral metal atom, while keeping the optical properties unaffected. © 2013 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)23938-23941
Number of pages4
JournalThe Journal of Physical Chemistry C
Issue number45
StatePublished - Oct 30 2013

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • General Energy
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials


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