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Details van artikel 19 van 42 gevonden artikelen
| Titel: |
Electric polarizabilities of the C_xSi_{4-x} (0 ⩽ x ⩽ 4) clusters. A conventional and time-dependent density functional theory study |
| Auteur: |
Xenides, Demetrios Garoufalis, Christos S. |
| Verschenen in: |
Journal of computational methods in sciences and engineering |
| Paginering: | Jaargang 7 (2008) nr. 3-4 pagina's 287-296 |
| Jaar: |
2008-04-28 |
| Inhoud: |
The dipole polarizabilities of the pure tetramers (C_4, Si_4) and mixed carbon silicon hetero-clusters (C_xSi_{4-x}, 0⩽ x ⩽ 4) have been calculated within the framework of time independent and Time-Dependent (TD) Density Functional Theory (DFT) methods. The convergence of the two approaches is remarkably good revealing the absence of any systematic error. The Si- substitution leads to clusters with enhanced properties. The effect is more pronounced in the case of second hyperpolarizability (x 10^3 e^4a_0^4E_h^{-3}): 8.51(C_4) → 18.04(SiC_3) → 32.45(Si_2C_2) → 60.45(Si_3C) → 100.79(Si_4). To further extend our study, we have performed a spectral decomposition of dipole polarizabilities by employing the TD excitation energies and their corresponding oscillator strengths. Such a decomposition allows for a pictorial insight into some of the factors controlling the evolution of the property for these clusters. |
| Uitgever: |
IOS Press |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 19 van 42 gevonden artikelen
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