Stability, electronic structure, and optical properties of protected gold-doped silver Ag29-xAux (x = 0-5) nanoclusters

Physical Chemistry Chemical Physics : PCCP
Rosalba Juarez-MosquedaHannu Häkkinen

Abstract

In this work, we used density functional theory (DFT) and linear response time-dependent DFT (LR-TDDFT) to investigate the stability, electronic structure, and optical properties of Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters (BDT: 1,3-benzenedithiol; TPP triphenylphosphine) with x = 0-5. The aim of this work is to shed light on the most favorable doped structures by comparing our results with previously published experimental data. The calculated relative energies, ranging between 0.8 and 10 meV per atom, indicate that several doped Ag29-xAux nanoclusters are likely to co-exist at room temperature. However, only the Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters that have direct bonding between Au dopants and phosphines display an enhancement in the electronic transitions at ∼450 nm. This agrees with the main spectral absorption features that have been experimentally reported for the mixture of Au-doped silver Ag29-xAux nanoclusters. In addition, the formation of the Au-TPP bond could prevent cluster degradation starting from the detachment of the phosphine molecules, since the Au-TPP bond is stronger by ∼0.4 eV than the analogous Ag-TPP one. Thus, the results presented here show the important role of Au-TPP bonding in ...Continue Reading

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Citations

Mar 7, 2019·Chemical Society Reviews·Xi Kang, Manzhou Zhu
Jul 11, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Xiangsha Du, Rongchao Jin
May 10, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Shiyin WengManzhou Zhu
Aug 8, 2020·Chemical Society Reviews·Xi KangRongchao Jin
May 1, 2018·Physical Chemistry Chemical Physics : PCCP·Dinesh MishraHedi Mattoussi
May 25, 2021·The Journal of Physical Chemistry. B·Oliver WetzelMatthias Epple
Jun 18, 2021·Journal of the American Chemical Society·Yuan ZengIndranath Chakraborty
Nov 5, 2019·Journal of the American Chemical Society·K L Dimuthu M WeerawardeneChristine M Aikens
Nov 21, 2018·ACS Nano·Marte van der LindenFrank M F de Groot

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