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Optical Properties of Metal Nanoclusters from an Atomistic Point of View

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Metal Clusters and Nanoalloys

Part of the book series: Nanostructure Science and Technology ((NST))

Abstract

Optical properties of metal nanoclusters are studied from a full quantum description. This quantum description allows for the inclusion of the atomistic structure of matter, a detail scarcely taken into account within the standard techniques used to study this problem. We present a novel approach in which quantum dynamics simulations are performed in order to study plasmon dynamics from which optical properties are determined. A detailed analysis of the influence of shape, size, surface condition, and molecular adsorbates on optical properties is carried out within this technique. Finally, near field optical properties are also analyzed.

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Notes

  1. 1.

    In 1908, Mie proposed a solution of Maxwell equations to describe the extinction spectra of spherical particles of arbitrary size.

  2. 2.

    This is a standard mathematical approach used to express the functional around n 0 for small charge fluctuations, such as those arising from bonding.

  3. 3.

    For the case of DFTB, we need nine orbitals per site (one s orbital, three p orbitals, and five d orbitals) in order to represent metals such as Ag, Au, and Cu.

  4. 4.

    This is important when studying near-field effects as it is explained in Sect. 4.8.

  5. 5.

    The formula for calculating the on-site charges, in general, depends on the TB model.

  6. 6.

    The causality principle states that the effect is followed by the cause and not the reverse. It can be seen that for τ larger than t (cause before effect) the function Θ(t − τ) is 0. The advantage of introducing the function Θ(t − τ) is that it allows to extend the limits of the integral of (4.21) to infinity.

  7. 7.

    This expression is also valid for a generic operator O(t) where we have: \(\langle O(t)\rangle ={ \int \nolimits \nolimits }_{-\infty }^{\infty }- \frac{\mathrm{i}} {\hslash } \left < \left [{O}_{H}(t - \tau ),O\right ]\right >V (\tau )\mathrm{d}\tau \).

  8. 8.

    The same procedure was carried out for Ag yielding a value of ε = 3.015.

  9. 9.

    The aspect ratio of a molecular system, in general, is defined by Bonnett et al. as the ratio between the longest and shortest vertex of a regular parallelepiped of minimum volume, that can host the whole molecular system [54].

  10. 10.

    This is a weighted average by the peak intensity.

  11. 11.

    This function also applies for icosahedral particles.

  12. 12.

    The field isosurface is the surface for which we have a constant value for the amplification factor.

  13. 13.

    These simulations were performed by E. Perassi and E. Coronado of the Physical Chemistry Department, Faculty of Chemistry, UNC, as part of a collaborative work.

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Authors and Affiliations

  1. Departamento de Matemática y Física, Facultad de Ciencias Químicas, INFIQC, Universidad Nacional de Córdoba, Ciudad Universitaria, Córdoba, Argentina

    Christian F. A. Negre & Cristián G. Sánchez

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  1. Christian F. A. Negre
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  2. Cristián G. Sánchez
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Correspondence to Christian F. A. Negre .

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Negre, C.F.A., Sánchez, C.G. (2013). Optical Properties of Metal Nanoclusters from an Atomistic Point of View. In: Metal Clusters and Nanoalloys. Nanostructure Science and Technology. Springer, New York, NY. https://doi.org/10.1007/978-1-4614-3643-0_4

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