A time-dependent density functional theory investigation of plasmon resonances of linear Au atomic chains

Abstract

We report theoretical studies on the plasmon resonances in linear Au atomic chains by using ab initio timedependent density functional theory. The dipole responses are investigated each as a function of chain length. They converge into a single resonance in the longitudinal mode but split into two transverse modes. As the chain length increases, the longitudinal plasmon mode is redshifted in energy while the transverse modes shift in the opposite direction (blueshifts). In addition, the energy gap between the two transverse modes reduces with chain length increasing. We find that there are unique characteristics, different from those of other metallic chains. These characteristics are crucial to atomic-scale engineering of single-molecule sensing, optical spectroscopy, and so on.

Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids

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“…In the previous works, it has been successfully used in predicting the absorption and plasmon resonances of nanostructures. [32][33][34][35][36] In the calculation, the inner shell electrons are treated by the Troullier-Martins norm-conserving pseudopotentials, [37] and the exchange and correlation interaction is included within the local-density approximation (LDA). [38] The linear response can be obtained by propagating the system with time-dependent Kohn-Sham equations under an impulse perturbation with a damping parameter of 0.15 a.u.…”

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