Predicting absorption spectra of silver‐ligand complexes

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Predicting absorption spectra of silver‐ligand complexes. / Buglak, Andrey A. ; Pomogaev, Vladimir A. ; Kononov, Alexei I. .

In: International Journal of Quantum Chemistry, Vol. 119, No. 20, e25995, 15.10.2019, p. 1-8.

Research output: Contribution to journal › Article › peer-review

Author

Buglak, Andrey A. ; Pomogaev, Vladimir A. ; Kononov, Alexei I. . / Predicting absorption spectra of silver‐ligand complexes. In: International Journal of Quantum Chemistry. 2019 ; Vol. 119, No. 20. pp. 1-8.

BibTeX

@article{5b92587ddd5041e79c64e1d2251116a7,

title = "Predicting absorption spectra of silver‐ligand complexes",

abstract = "The detailed structures of most of ligand-stabilized metal nanoclusters (NCs) remain unknown due to the absence of crystal structure data for them. In such a situation, quantum-chemical modeling is of particular interest. We compared the performance of different theoretical methods of geometry optimization and absorption spectra calculation for silver-thiolate complexes. We showed that the absorption spectra calculated with the ADC(2) method were consistent with the spectra obtained with CC2 method. Three DFT functionals (B3LYP, CAM-B3LYP, and M06-2X) failed to reproduce the CC2 absorption spectra of the silver-thiolate complexes.",

keywords = "ADC(2), CAM-B3LYP, CC2, M062X, TDDFT, silver nanoclusters, silver-thiolate complexes, APPROXIMATION, TRANSFER EXCITED-STATES, OPTICAL-PROPERTIES, NANOCLUSTERS, NANOPARTICLES, SHAPE, CLUSTERS, FLUORESCENCE, EXCITATION-SPECTRA, DENSITY-FUNCTIONAL THEORY",

author = "Buglak, {Andrey A.} and Pomogaev, {Vladimir A.} and Kononov, {Alexei I.}",

note = "Publisher Copyright: {\textcopyright} 2019 Wiley Periodicals, Inc.",

year = "2019",

month = oct,

day = "15",

doi = "10.1002/qua.25995",

language = "English",

volume = "119",

pages = "1--8",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "Wiley-Blackwell",

number = "20",

}

RIS

TY - JOUR

T1 - Predicting absorption spectra of silver‐ligand complexes

AU - Buglak, Andrey A.

AU - Pomogaev, Vladimir A.

AU - Kononov, Alexei I.

PY - 2019/10/15

Y1 - 2019/10/15

N2 - The detailed structures of most of ligand-stabilized metal nanoclusters (NCs) remain unknown due to the absence of crystal structure data for them. In such a situation, quantum-chemical modeling is of particular interest. We compared the performance of different theoretical methods of geometry optimization and absorption spectra calculation for silver-thiolate complexes. We showed that the absorption spectra calculated with the ADC(2) method were consistent with the spectra obtained with CC2 method. Three DFT functionals (B3LYP, CAM-B3LYP, and M06-2X) failed to reproduce the CC2 absorption spectra of the silver-thiolate complexes.

AB - The detailed structures of most of ligand-stabilized metal nanoclusters (NCs) remain unknown due to the absence of crystal structure data for them. In such a situation, quantum-chemical modeling is of particular interest. We compared the performance of different theoretical methods of geometry optimization and absorption spectra calculation for silver-thiolate complexes. We showed that the absorption spectra calculated with the ADC(2) method were consistent with the spectra obtained with CC2 method. Three DFT functionals (B3LYP, CAM-B3LYP, and M06-2X) failed to reproduce the CC2 absorption spectra of the silver-thiolate complexes.

KW - ADC(2)

KW - CAM-B3LYP

KW - CC2

KW - M062X

KW - TDDFT

KW - silver nanoclusters

KW - silver-thiolate complexes

KW - APPROXIMATION

KW - TRANSFER EXCITED-STATES

KW - OPTICAL-PROPERTIES

KW - NANOCLUSTERS

KW - NANOPARTICLES

KW - SHAPE

KW - CLUSTERS

KW - FLUORESCENCE

KW - EXCITATION-SPECTRA

KW - DENSITY-FUNCTIONAL THEORY

UR - http://www.scopus.com/inward/record.url?scp=85067393537&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/predicting-absorption-spectra-silverligand-complexes

U2 - 10.1002/qua.25995

DO - 10.1002/qua.25995

M3 - Article

VL - 119

SP - 1

EP - 8

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 20

M1 - e25995

ER -

ID: 42853349