Abstract
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 language | English (US) |
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Pages (from-to) | 23938-23941 |
Number of pages | 4 |
Journal | The Journal of Physical Chemistry C |
Volume | 117 |
Issue number | 45 |
DOIs | |
State | Published - Oct 30 2013 |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01ASJC Scopus subject areas
- Surfaces, Coatings and Films
- General Energy
- Physical and Theoretical Chemistry
- Electronic, Optical and Magnetic Materials