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J Chem Phys. 2009 Aug 7;131(5):054509. doi: 10.1063/1.3195062.

Study of absorption spectra and (hyper)polarizabilities of SiC(n) and Si(n)C (n=2-6) clusters using density functional response approach.

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1
Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces, Institute of Physical Chemistry, Zhejiang Normal University, Zhejiang, Jinhua 321004, China. lyzhao@zjnu.cn

Abstract

We theoretically investigate the absorption spectra, dipole polarizabilities, and first-order hyperpolarizabilities of SiC(n) and Si(n)C (n=2-6) clusters using the density functional response approach. Similar to other semiconductor clusters such as Si and gallium arsenide (GaAs) clusters, the absorption spectra of the SiC(n) and Si(n)C clusters show long absorption tails in the low-transition-energy region and strong absorption peaks in the high-transition-energy region (>4.0 eV). For the same n, the absorption spectrum of the Si(n)C cluster is blueshifted with respect to that of the SiC(n) cluster, which may be related to the larger highest occupied molecular orbital-lowest unoccupied molecular orbital gap in the former. The isotropic (alpha) dipole polarizabilities of the SiC(n) and Si(n)C clusters are larger than the bulk polarizability of 3C-SiC and lie between the dipole polarizabilities of Si and C. The SiC(n) clusters have lower dipole polarizabilities and larger first-order hyperpolarizabilities than the Si(n)C clusters. The size dependence of the first-order hyperpolarizabilities of the SiC(n) clusters, which have approximate Si-terminated linear chain geometry, is similar to that observed in pi-conjugated organic molecules.

PMID:
19673576
DOI:
10.1063/1.3195062
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