Odd–even oscillations in structural and optical properties of gold clusters

Nijamudheen, A.; Datta, Ayan

doi:10.1016/j.theochem.2010.01.023

Cited by 36 publications

(25 citation statements)

References 32 publications

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“…1. From the figure, it is clear that the structures and electronic states are in good agreement with the previous results [10,11,47,48]. In addition, the average atomic binding energies, the secondorder differences in energy, the HOMO-LUMO gaps, the VIPs, the EAs and the polarizabilities of the gold clusters were studied, and the results were compared with the available experimental values.…”

Section: Resultssupporting

confidence: 81%

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A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters

Zhao¹,

Kuang

Shao³

et al. 2011

J Mol Model

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The local meta-GGA exchange correlation density functional (TPSS) with a relativistic effective core potential was employed to systematically investigate the geometric structures, stabilities, and electronic properties of bimetallic Ca(2)Au( n ) (n = 1-9) and pure gold Au( n ) (n ≤ 11) clusters. The optimized geometries show that the most stable isomers for Ca(2)Au( n ) clusters have 3D structure when n > 2, and that one Au atom capping the Ca(2)Au( n-1) structure for different-sized Ca(2)Au( n ) (n = 1-9) clusters is the dominant growth pattern. The average atomic binding energies and second-order difference in energies show that the Ca(2)Au(4) isomer is the most stable among the Ca(2)Au( n ) clusters. The same pronounced even-odd alternations are found in the HOMO-LUMO gaps, VIPs, and hardnesses. The polarizabilities of the Ca(2)Au( n ) clusters show an obvious local minimum at n = 4. Moreover, the inverse corrections to the polarizabilities versus the ionization potential and hardness were found for the gold clusters.

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Section: Resultssupporting

confidence: 81%

“…Among simple small-sized clusters, pure and doped gold clusters have aroused considerable interest due to their potential technological applications in the fields of solid-state chemistry, materials science, optics, nanotechnology, catalysis, biology, and medicine [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20].…”

Section: Introductionmentioning

confidence: 99%

A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters

Zhao¹,

Kuang

Shao³

et al. 2011

J Mol Model

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“…As coinage metal atoms possess filled d‐shells, they display electronic structure behavior largely determined by the half‐filled bands of nearly free s electrons . Thus, the size dependencies of odd–even oscillations in properties can also be found in many coinage metal clusters, and has been proved to be the reflection of the electron‐pairing effect well known for Au, Ag, Cu, and alkali‐metal clusters . As the

2 {normalπ}^{*}

orbital of H 2 has the antibonding characteristic and does not accommodate electron occupancy, this leads to the elongation of the H–H bond length in the complexes.…”

Section: Resultsmentioning

confidence: 99%

Hydrogen molecule adsorption on Au_nPt (n = 1-12) clusters in comparison with corresponding pure Au_n+1(n = 1-12) clusters

Zhi-cong¹,

Kuang

2013

Phys. Status Solidi B

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An all‐electron scalar relativistic calculation on the hydrogen molecule adsorption on platinum‐doped gold clusters has been performed in comparison with the corresponding pure gold clusters. The Pt site is the favored one for the adsorptions of AunPt (n = 1–12) clusters for a H2 molecule. The introduction of impurity Pt may reinforce the adsorption of H2 molecules and thus promote the reactivity enhancement of H2 molecules. In addition, the odd–even alterations of magnetic moment, electronic configuration and stability for AunPtH2 clusters and Aun+1H2 clusters are clearly observed and can be simply understood by considering the electron‐pairing effect.

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“…For the QM region, the hybrid meta GGA functional namely the M06-2X functional was utilized. 70 The Au -S bond lengths are 2.39 Å and 2.38 Å respectively and which are significantly lower than the sum of their van der Waals radii (r Au = 1.66 Å; r S =1.80 Å) 71 suggesting bonding interaction of the metal atoms and the thiolate anchors. The UFF forcefield was used for the MM calculations.…”

Section: Xps Studymentioning

confidence: 97%

Preparation of multi-coloured different sized fluorescent gold clusters from blue to NIR, structural analysis of the blue emitting Au₇cluster, and cell-imaging by the NIR gold cluster

et al. 2015

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Blue, green, orange-red, red and NIR emitting gold quantum clusters have been prepared in aqueous media by using a bioactive peptide glutathione (reduced) at physiological pH. Matrix-assisted laser desorption ionization-time-of-flight mass spectrometry (MALDI-TOF MS) analyses show that the core structure sizes of the five different gold clusters are Au7 (blue), Au16 (green), Au19 (orange-red), Au21 (red) and Au22 (NIR). The photo-stability and pH-stability of these quantum clusters have been measured, and these are photo-stable against continuous UV irradiation for a few hours. They also exhibit moderate to good pH-stability within the pH range of 5-12.5. A computational study reveals the organisation of gold atoms in the thiolate-protected blue quantum cluster and its several structural parameters, including the mode of interaction of ligand molecules with Au atoms in the Au7 cluster. Interestingly, it has been found that NIR emitting gold quantum cluster can easily be internalized into the adenocarcinomic human alveolar basal epithelial cell line (A549 cell line). Moreover, a MTT assay indicates that our NIR emitting gold quantum cluster show very low cytotoxicy to A549 cancer cells.

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Odd–even oscillations in structural and optical properties of gold clusters

Cited by 36 publications

References 32 publications

A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters

A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters

Hydrogen molecule adsorption on Au_nPt (n = 1-12) clusters in comparison with corresponding pure Au_n+1(n = 1-12) clusters

Preparation of multi-coloured different sized fluorescent gold clusters from blue to NIR, structural analysis of the blue emitting Au₇cluster, and cell-imaging by the NIR gold cluster

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Odd–even oscillations in structural and optical properties of gold clusters

Cited by 36 publications

References 32 publications

A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters

A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca2-doped gold clusters: comparison with pure gold clusters

Hydrogen molecule adsorption on AunPt (n = 1-12) clusters in comparison with corresponding pure Aun+1(n = 1-12) clusters

Preparation of multi-coloured different sized fluorescent gold clusters from blue to NIR, structural analysis of the blue emitting Au7cluster, and cell-imaging by the NIR gold cluster

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Product

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Hydrogen molecule adsorption on Au_nPt (n = 1-12) clusters in comparison with corresponding pure Au_n+1(n = 1-12) clusters

Preparation of multi-coloured different sized fluorescent gold clusters from blue to NIR, structural analysis of the blue emitting Au₇cluster, and cell-imaging by the NIR gold cluster