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

Handle URI:
http://hdl.handle.net/10754/563085
Title:
Photoabsorption spectra of (Mo/W)@Au12Si60 clusters from time-dependent DFT calculations
Authors:
Mokkath, Junais Habeeb; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry C
Issue Date:
14-Nov-2013
DOI:
10.1021/jp4072058
Type:
Article
ISSN:
19327447
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorMokkath, Junais Habeeben
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T11:35:26Zen
dc.date.available2015-08-03T11:35:26Zen
dc.date.issued2013-11-14en
dc.identifier.issn19327447en
dc.identifier.doi10.1021/jp4072058en
dc.identifier.urihttp://hdl.handle.net/10754/563085en
dc.description.abstractThe 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.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titlePhotoabsorption spectra of (Mo/W)@Au12Si60 clusters from time-dependent DFT calculationsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalThe Journal of Physical Chemistry Cen
kaust.authorMokkath, Junais Habeeben
kaust.authorSchwingenschlögl, Udoen
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