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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Plasmon excitations in sodium atomic planes: a time-dependent density functional theory study.

Bao-Ji Wang¹, Yuehua Xu, San-Huang Ke

¹Key Laboratory of Advanced Microstructured Materials, MOE, Department of Physics, Tongji University, 1239 Siping Road, Shanghai 200092, People's Republic of China.

The Journal of Chemical Physics

|August 17, 2012

Summary

Researchers explored collective electronic excitations in sodium clusters using time-dependent density functional theory. They discovered new 2D characteristic modes in planar systems, highlighting dimensionality

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Area of Science:

Condensed Matter Physics
Quantum Chemistry
Materials Science

Background:

Collective electronic excitations, or plasmons, are crucial for understanding the optical properties of materials.
Previous studies primarily focused on one-dimensional (1D) systems, limiting the understanding of dimensionality effects.

Purpose of the Study:

To investigate the formation and characteristics of plasmon resonances in two-dimensional (2D) planar sodium clusters.
To analyze how these excitations evolve from 1D to 2D systems.

Main Methods:

Time-dependent density functional theory (TDDFT) calculations were employed.
Frequency-resolved induced charge densities were analyzed on a real-space grid.

Main Results:

New 2D characteristic plasmon modes emerge in planar sodium clusters, distinct from 1D systems.
In-plane excitations exhibit mixed modes with contrary polarity, while out-of-plane excitations show corner, side center, bulk center, and circuit modes.
The frequency-plasmon relation in 2D systems shows similarities to a 2D electron gas, with corrections from atomic structure.

Conclusions:

Dimensionality plays a critical role in plasmon excitation behavior.
The transition from 1D to 2D systems introduces novel plasmonic characteristics in sodium clusters.