Photoabsorption spectra of (Mo/W)@Au12Si60 clusters from time-dependent DFT calculations
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2013-10-30Online Publication Date
2013-10-30Print Publication Date
2013-11-14Permanent link to this record
http://hdl.handle.net/10754/563085
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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.Citation
Mokkath, J. H., & Schwingenschlögl, U. (2013). Photoabsorption Spectra of (Mo/W)@Au12Si60 Clusters from Time-Dependent DFT Calculations. The Journal of Physical Chemistry C, 117(45), 23938–23941. doi:10.1021/jp4072058Publisher
American Chemical Society (ACS)ae974a485f413a2113503eed53cd6c53
10.1021/jp4072058