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Shape-Dependent Electronic Excitations in Metallic Chains
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
2014 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 118, no 24, 13059-13069 p.Article in journal (Refereed) Published
Abstract [en]

The electronic excitations of silver chains with different geometries (linear, circle, arc and zigzag chains) have been investigated at the time-dependent density functional theory level, by solving the equation of motion of the reduced single-electron density matrix in the real-time domain. A scaling parameter 0 <= lambda <= 1 has been introduced to adjust the two-electron contributions during propagation in the time domain in a way that allows us to distinguish different electronic excitations plasmon and single-particle excitations. The dipole responses, in particular the plasmon resonances of these metallic chains to an external delta-pulse, show a strong dependence on their geometric structures. In most cases, the dipole responses of these chains possess great tunability when altering their geometric parameters the radius of the circle and arc chains, and the bond angle of the zigzag chains. Some excitations in these chains also show a wide tunable excitation energy range, more than 1 eV, making it possible to fine-tune the excitations of the metallic chains at an atomic scale.

Place, publisher, year, edition, pages
2014. Vol. 118, no 24, 13059-13069 p.
Keyword [en]
Electric excitation, Equations of motion, Different geometry, Electronic excitation, Equation of motion, Geometric structure, Plasmon resonances, Single particle excitations, Strong dependences, Time dependent density functional theory
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-148287DOI: 10.1021/jp5000107ISI: 000337783900054ScopusID: 2-s2.0-84903148844OAI: diva2:736584
EU, European Research Council, 279619

QC 20140807

Available from: 2014-08-07 Created: 2014-08-05 Last updated: 2014-08-07Bibliographically approved

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Luo, Yi
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