Absorption spectra of small silver clusters Agn (n=4, 6, 8): A TDDFT study

Guo-jie, Zhao; Lei, Yanyu; Zeng, Zhongming

doi:10.1016/j.chemphys.2006.04.014

Cited by 45 publications

(34 citation statements)

References 41 publications

(49 reference statements)

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“…A possible explanation is thus that one observes, in fact, Ag 9 . This would be in agreement with the low stability of Ag 10 + and a small energy barrier for fragmentation into Ag 9 + and Ag atoms.…”

Section: -5supporting

confidence: 70%

“…Calculations show that there are indeed symmetry forbidden transitions around 4.5 eV. Table I compares the present calculated main transitions to previous calculations in the framework of the TDDFT 8,10 or EOM-CCSD 5,6,35 for Ag n ͑4 Յ n Յ 9͒. For Ag 4 , the first transition at about 3.0 eV is found for all the methods used.…”

Section: Resultsmentioning

confidence: 60%

“…129, 194108 ͑2008͒ ever, their sum could confirm, as was supposed previously, 35 that the observed spectrum is the sum of several isomers present inside the matrix. g. Ag 10 . A silver cluster composed of ten atoms is the most difficult system to produce as it can be seen on the mass spectrum.…”

Section: -5mentioning

confidence: 99%

“…3,4 Theoretically, ab initio optical spectra of small silver neutral Ag n ͑n =2-8͒ clusters as well as small silver cationic Ag n + ͑n =2-4͒ clusters were calculated in the framework of the linear response equation-of-motion coupled cluster ͑EOM-CC͒ method. 5,6 Several time-dependent density functional theory ͑TDDFT͒ studies have been performed for Ag n ͑n =2-11͒ clusters, either in the local-density approximation [7][8][9] or recently with the PW91 functional 10 and the BP86 functional. 11 While the optical absorption of small silver clusters can only be fully explained by a calculation taking into account the atomic structure of the cluster as well as the contribution of both s-and d-electrons, such calculations were not available up to now for clusters larger than Ag 11 .…”

Section: Introductionmentioning

confidence: 99%

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Optical absorption of small silver clusters: Agn, (n=4–22)

Harb

Rabilloud

Simon

et al. 2008

The Journal of Chemical Physics

221

305

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We present a joint theoretical and experimental investigation of the absorption spectra of silver clusters Ag n ͑4 Յ n Յ 22͒. The experimental spectra of clusters isolated in an Ar matrix are compared with the calculated ones in the framework of the time-dependent density functional theory. The analysis of the molecular transitions indicates that the s-electrons are responsible for the optical response of small clusters ͑n Յ 8͒ while the d-electrons play a crucial role in the optical excitations for larger n values.

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Section: -5supporting

confidence: 70%

Section: Resultsmentioning

confidence: 60%

Section: -5mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Optical absorption of small silver clusters: Agn, (n=4–22)

Harb

Rabilloud

Simon

et al. 2008

The Journal of Chemical Physics

221

305

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“…More recently, Zhao et al performed TD-DFT calculations for Ag 4 , Ag 6 , and Ag 8 within an allelectron framework. 24 In addition, there have been recent applications of TDDFT to small Ag-Au ͑Ref. 25͒ and Ag-Ni ͑Ref.…”

Section: Introductionmentioning

confidence: 99%

Optical absorption spectra of intermediate-size silver clusters from first principles

et al. 2008

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Optical absorption spectra of the three lowest-energy isomers of Ag n ͑n =10,12-20͒ are investigated from first principles within the time-dependent local-density approximation ͑TDLDA͒. The computed spectra are found to be generally in good agreement with the available experimental data. The analyses of the spectra indicate that the d electrons of Ag n clusters in this size range have a significant ͑70% -80%͒ contribution to low-energy optical excitations. We show that most of the peak positions and the relative intensities in the TDLDA spectra of these subnanometer sized clusters can be explained remarkably well within the classical Mie-Gans theory, using the dielectric function of bulk Ag and taking into account the shapes of the isomers.

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Excited States from Time‐Dependent Density Functional Theory

Elliott¹,

Furche²,

Burke³

2008

Reviews in Computational Chemistry

222

195

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Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from ground-state DFT. We show the basic formalism, and illustrate with simple examples. We discuss its implementation and possible sources of error. We discuss many of the major successes and challenges of the theory, including weak fields, strong fields, continuum states, double excitations, charge transfer, high harmonic generation, multiphoton ionization, electronic quantum control, van der Waals interactions, transport through single molecules, currents, quantum defects, and, elastic electron-atom scattering. ContentsVII. Beyond standard functionals 22 A. Double excitations 22 B. Polymers 23 C. Solids 23 D. Charge transfer 23 VIII. Other topics 23 A. Ground-state XC energy 23 B. Strong fields 24 C. Transport 25

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Absorption spectra of small silver clusters Agn (n=4, 6, 8): A TDDFT study

Cited by 45 publications

References 41 publications

Optical absorption of small silver clusters: Agn, (n=4–22)

Optical absorption of small silver clusters: Agn, (n=4–22)

Optical absorption spectra of intermediate-size silver clusters from first principles

Excited States from Time‐Dependent Density Functional Theory

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