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Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictions

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Structural and static electric response properties of highly symmetric lithiated silicon cages: Theoretical predictions
Zdetsis, Aristides D.
Παπαδόπουλος, Μάνθος Γ.
Koukaras, Emmanuel N.
Pouchan, Claude
Karamanis, Panaghiotis
Avramopoulos, Aggelos
Άρθρο σε επιστημονικό περιοδικό
2012-04-15
It is shown by density functional theory calculations that high symmetry silicon cages can be designed by coating with Li atoms. The resulting highly symmetric lithiated silicon cages (up to D5d symmetry) are low-lying true minima of the energy hypersurface with binding energies of the order of 4.6 eV per Si atom and moderate highest occupied molecular orbitallowest unoccupied molecular orbital gaps. Moreover, relying on a systematic study of the electric response properties obtained by ab initio (HartreeFock, MP2, and configuration interaction singles (CIS)) and density functional (B3LYP, B2PLYP, and CAM-B3LYP) methods, it is shown that lithium coating has a large impact on the magnitude of their second hyperpolarizabilities resulting to highly hyperpolarizable species. Such hyperpolarizable character is directly connected to the increase in the density of the low-lying excited states triggered by the interaction between the Si cage and the surrounding Li atoms.
MALDEN
Χημεία (Γενικά) (EL)
Chemistry (General) (EN)
cage clusters
hyperpolarizability
silicon
fullerenes
clusters
English
John Wiley & Sons, Inc.
Journal of Computational Chemistry
https://rightsstatements.org/page/InC/1.0/?language=en
© 2012 Wiley Periodicals, Inc.
© 2012 Wiley Periodicals, Inc. (EN)
National Hellenic Research Foundation (NHRF)
Helios - Repository of the National Hellenic Research Foundation (NHRF)



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