End and Central Plasmon Resonances in Linear Atomic Chains

Yan, Jun; Yuan, Zhe; Gao, Shiwu

doi:10.1103/physrevlett.98.216602

Cited by 183 publications

(238 citation statements)

References 32 publications

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“…The intensity of the TC mode increased almost linearly with length when N was greater than 8. The results for the Na chain are consistent with those found in the earlier real-time TDDFT study by Yan et al [10].…”

Section: Resultssupporting

confidence: 82%

“…These states are collective excitations. The oscillation strength increases with increasing chain length because more electrons participate in collective oscillations [10]. Therefore, both short cumulene and polyyne atomic chains support longitudinal plasmonlike resonances although they are mainly composed of carbon atoms.…”

Section: Resultsmentioning

confidence: 99%

“…For example, Yan et al used timedependent density-functional theory (TDDFT) to identify the existence of the longitudinal (L), transverse "end" (TE), and transverse "central" (TC) resonance modes in linear sodium atomic chains. The modes are classified as plasmon collective excitations because the oscillation strengths of the L and TC modes are proportional to the number of atoms [10]. DePrince et al showed that plasmon modes emerge from a linear hydrogen atomic chain because the charge density oscillates continuously throughout the system [11].…”

Section: Introductionmentioning

confidence: 99%

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Plasmonlike resonances in atomic chains: A time-dependent density-functional theory study

et al. 2014

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We studied plasmonlike resonances in one-dimensional (1D) atomic chain systems by using time-dependent density-functional theory (TDDFT) and local density functional theory. Recent TDDFT studies have shown the coexistence of longitudinal and transverses collective plasmonlike resonances in the atomic chains of simple and noble metals. Such atomic chains contain only a few atoms. The induced polarization occurs along the atomic chain in longitudinal mode and perpendicular to the atomic chain in transverse mode. To understand the emergence of plasmonlike resonance in 1D atomic chains better, we studied carbon chains in which plasmonic resonances are not expected to occur. We used TDDFT to study the emergence of collective resonances in various forms of carbon chains, cumulenes C n H 4 , polyynes C n H 2 , and alkenes C n H n+2 . The excitation energy and dipole oscillation strengths of these systems were determined through TDDFT by using the TURBOMOLE package. We determined how collective plasmonlike resonances arise from single-electron excitations when the number of electrons increases as the carbon chain lengthens. The collective excitation behavior is then compared with that of metallic atomic chains. Our TDDFT results showed longitudinal collective modes for cumulenes and polyynes, as well as for finite-length chains. These collective excitations exhibit the same behavior as that of longitudinal "plasmon" previously identified in sodium and silver chains, although polyynes are gapped in the long chain limit. Such longitudinal excitations are absent in alkenes. However, unlike metal atomic chains, carbon chains exhibited no transverse collective mode. The band structure of periodic atomic chains was calculated by using the standard local density functional method. These structures were used to interpret the results and to relate the single-electron excitation to the collective plasmonlike response. Within the one-particle quantum-well picture, the longitudinal mode in the linear atomic chain arises from intraband transition with q = 1, where q is the quantum number of quantum wells. q = 1 intraband transitions can be found in metallic (e.g., Na) chains and in carbon chains (cumulenes and polyynes), such longitudinal collective mode is rather "generic". Meanwhile, the transverse modes of the sodium chains are attributed to interband transitions with an even q (dominated by q = 0), and such transverse collective excitations only form if the allowed q = 0 transitions occur between bands that are parallel to each other. Such bands can be found in simple metals, but not in carbon chains.

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Section: Resultssupporting

confidence: 82%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Plasmonlike resonances in atomic chains: A time-dependent density-functional theory study

et al. 2014

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“…6b). Similar to the other systems with pronounced quantization effects such as molecules 30 , narrow shells 33,60 , metal slabs 34 or monoatomic wires [91][92][93] , in this polarization direction the optical response reflects transitions between the occupied and unoccupied KS orbitals derived by the zquantization of the electron motion. Obviously, such a situation involves a strong quantum character and cannot be captured within a classical electromagnetic description.…”

Section: Optical Response Of Charged Monoatomic Metallic Nanodiskmentioning

confidence: 99%

“…6c]. The EM arises from the ρ-coordinate dependence of the effective one-electron potential well confining the electron motion in z-direction, as has been discussed for the case of the transversal edge mode found for the monoatomic nanowires 91,92 . Similar to the VM, the EM also posses a dipolar character with induced charge density antisymmetric in z.…”

Section: Optical Response Of Charged Monoatomic Metallic Nanodiskmentioning

confidence: 99%

Quantum description of the optical response of charged monolayer–thick metallic patch nanoantennas

et al. 2017

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The optical response of small charged metallic nanodisks of one atomic monolayer thickness is analysed under the excitation by an incident plane wave and by a localised point-like dipole. Using the time-dependent density functional theory (TDDFT) and classical electrodynamical calculations we identify the bright and dark plasmon modes and study their evolution under external charging of the nanostructure. For neutral nanodisks, despite their monolayer thickness, the in-plane optical response, as obtained from TDDFT, is in agreement with classical electromagnetic results. The optical response for an incident wave polarised perpendicular to the nanostructure cannot be retrieved classically as it reflects a discrete energy structure of electronic levels. This latter situation appears most sensitive to external charging while the energy of the in-plane plasmon with dipolar character is nearly charge-independent.

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Electronic Rearrangement in Molecular Plasmons: An Electron Density and Electrostatic Potential‐Based Study

Paul

Balanarayan

2018

ChemPhysChem

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Plasmonic modes in single-molecule systems have been previously identified by scaling two-electron interactions in calculating excitation energies. Analysis of transition dipole moments for states of polyacenes based on configuration interaction is another method for characterising molecular plasmons. The principal features in the electronic absorption spectra of polyacenes are a low-intensity, lower-in-energy peak and a high-intensity, higher-in-energy peak. From calculations using time-dependent density functional theory with the B3LYP/cc-pVTZ basis set, both these peaks are found to result from the same set of electronic transitions, that is, HOMO-n to LUMO and HOMO to LUMO+n, where n varies as the number of fused rings increases. In this work, the excited states of polyacenes, naphthalene through pentacene, are analysed using electron densities and molecular electrostatic potential (MESP) topography. Compared to other excited states the bright and dark plasmonic states involve the least electron rearrangement. Quantitatively, the MESP topography indicates that the variance in MESP values and the displacement in MESP minima positions, calculated with respect to the ground state, are lowest for plasmonic states. The excited-state electronic density profiles and electrostatic potential topographies suggest the least electron rearrangement for the plasmonic states. Conversely, high electron rearrangement characterises a single-particle excitation. The molecular plasmon can be called an excited state most similar to the ground state in terms of one-electron properties. This is found to be true for silver (Ag ) and sodium (Na ) linear chains as well.

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End and Central Plasmon Resonances in Linear Atomic Chains

Cited by 183 publications

References 32 publications

Plasmonlike resonances in atomic chains: A time-dependent density-functional theory study

Plasmonlike resonances in atomic chains: A time-dependent density-functional theory study

Quantum description of the optical response of charged monolayer–thick metallic patch nanoantennas

Electronic Rearrangement in Molecular Plasmons: An Electron Density and Electrostatic Potential‐Based Study

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