A comparative DFT study of interactions of Au and small gold clusters Aun (n = 2–4) with CH3S and CH2 radicals

Blaško, Martin; Rajský, Tomáš; Urban, Miroslav

doi:10.1016/j.cplett.2017.01.019

Cited by 11 publications

(11 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It observed, from our interaction analysis that the citrate interaction was much lower with a value of only −2.04 kcal/mol (Table 2). The interaction pattern of the lipoic acid was incoherence with a previous literature [30] where similar interaction observed with the gold nanoparticles through the sulphur atoms. These initial interactions of the ligands with the gold clusters confirms a strong interaction of the chitosan through the Nitrogen site and lipoic acid through the sulphur site.…”

Section: Resultssupporting

confidence: 68%

“…This matrix actually permitted the AuNPs with limited mobility, which formed pink‐red in colour. Furthermore, we have performed the molecular modelling calculations to understand the interaction sites and patterns of the three ligands with a small gold cluster (Au 6 ) [29,30] …”

Section: Resultsmentioning

confidence: 99%

“…A combined experimental and theoretical analysis have been performed in this work to understand the specific interactions of the citrate, chitosan and lipoic acid on the gold nanoparticles. The computational calculations were performed with small clusters of gold [29,30] which gave an impression of the actual surface. We have reported an attractive partial ligand exchange reaction: (i) Au‐NH 2 reaction exchange the citrate ions of surface of AuNPs; and (ii) Specific thiol groups (lipoic acid) partial exchange on the surface of ChitAuNP within the ChitAuNP matrix.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Chitosan Matrix Encapsulation of α‐Lipoic Acid (LA) Anchored Gold Nanoparticles: A Combined Experimental and Theoretical Study

et al. 2021

View full text Add to dashboard Cite

In this article the competitive binding of citrate (2‐hydroxypropane‐1,2,3‐tricarboxylate), chitosan and α‐lipoic acid ((R)‐5‐(1,2‐dithiolan‐3‐yl) pentanoic acid, (LA) are tested on the surface of Gold Nanoparticle (AuNP). The chitosan matrix encapsulated gold nanoparticle resulted in colour reversibility in presence of α‐lipoic acid through partial ligand exchange mechanism. Different experimental analysis including TEM, EDX, spectrophotometry and FTIR were spectrometry performed to check the interaction mechanism and explain the colour reversibility. Binding and colour reversibility mechanism was also supported through the Density functional Theory calculations.

show abstract

Section: Resultssupporting

confidence: 68%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Chitosan Matrix Encapsulation of α‐Lipoic Acid (LA) Anchored Gold Nanoparticles: A Combined Experimental and Theoretical Study

et al. 2021

View full text Add to dashboard Cite

show abstract

“…The suggested bonding mechanism is the concerted action of covalent C–Au–C bonds and dispersion interactions between oligomer chains. The idea has emerged from observations that gold atoms can substitute hydrogens in hydrocarbons forming auro-carbons with quite strong C–Au bonds. − A detailed analysis of the bonding mechanism and binding energies (BEs) of Au atoms with PE and a possible experimental identification of Au–C bonds via the vibrational spectroscopy in gold-modified polyethylene was presented in ref . The bonding character of Au-containing species is quite specific, and its interpretation is greatly facilitated by considering relativistic effects, − which modify properties of Au considerably.…”

Section: Introductionmentioning

confidence: 99%

DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO–CCSD(T) Benchmark Calculations

2021

Self Cite

View full text Add to dashboard Cite

Density functional theory (DFT) functionals for calculations of binding energies (BEs) of the polyethylene (PE) chains cross-linked by selected metal atoms (M) are benchmarked against DLPNO−CCSD(T) and DLPNO−CCSD(T1) data. PEX-M-PEX complexes as compared with plain parallel PEX•••PEX chains with X = 3−9 carbon atoms are model species characterized by a cooperative effect of covalent C-M-C bonds and interchain dispersion interactions. The accuracy of DLPNO−CC methods was assessed by a comparison of BEs with the canonical CCSD(T) results for small PE3-M-PE3 complexes. Functionals for PEX••• PEX and closed-shell PEX-M-PEX complexes (M = Be, Mg, Zn) were benchmarked against DLPNO−CCSD(T) BEs; open-shell complexes (M = Li, Ag, Au) were benchmarked against the DLPNO−CCSD(T1) method with iterative triples. Three dispersion corrections were combined with 25 DFT functionals for calculations of BEs with respect to PEX-M and PEX fragments employing def2-TZVPP and def2-QZVPP basis sets. Accuracy to within 5% for the closed-shell PEX-M-PEX complexes was achieved with five functionals. Less accurate are functionals for the openshell PEX-M-PEX complexes; only two functionals deviate by less than 15% from DLPNO−CCSD(T1). Particularly problematic were PEX-Li-PEX complexes. A reasonable overall performance across all complexes in terms of the mean absolute percentage error is found for the range-separated hybrid functionals ωB97X-D3 and CAM-B3LYP/D3(BJ)-ABC.

show abstract

“…[1][2][3][4] The properties of initial aggregates that are formed control pathways available for subsequent assembly, [5][6][7] and therefore the ultimate structure of the assembled materials. In the case of metallic nanoparticles, cluster geometry can impact the particle's electronic band structure, polarizability, and catalytic activity, [8][9][10][11][12][13][14][15] enabling many applications in gas sensing, pollution reduction, biology, nanotechnology, and catalysis. [16][17][18][19][20][21][22][23][24][25] Metal clusters' geometric packing properties, [8] are very different from those of analogous clusters of isotropically attractive spheres.…”

Section: Introductionmentioning

confidence: 99%

Free Energy Landscape and Isomerization Rates of Au$_4$ Clusters at Finite Temperature

Shi¹,

Huang²,

Gygi³

et al. 2021

Preprint

View full text Add to dashboard Cite

In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled cluster changes from moment to moment due to thermal fluctuations. Conventional structural analyses based on spectroscopy or diffraction cannot determine the instantaneous structure exactly and can merely provide an averaged structure. Molecular simulations offer an opportunity to examine the assembly and evolution of metallic clusters, as the preferred assemblies and conformations can easily be visualized and explored. Here, we utilize the adaptive biasing force algorithm applied to first principles molecular dynamics to demonstrate exploration of a relatively simple system which permits comprehensive study of the small metal cluster Au 4 in both neutral and charged configurations. Our simulation work offers a quantitative understanding of these clusters' dynamic structure, which is significant for single-site catalytic reactions on metal clusters and provides a starting point for a detailed quantitative understanding of more complex pure metal and alloy clusters' dynamic properties.

show abstract

A comparative DFT study of interactions of Au and small gold clusters Aun (n = 2–4) with CH3S and CH2 radicals

Cited by 11 publications

References 45 publications

Chitosan Matrix Encapsulation of α‐Lipoic Acid (LA) Anchored Gold Nanoparticles: A Combined Experimental and Theoretical Study

Chitosan Matrix Encapsulation of α‐Lipoic Acid (LA) Anchored Gold Nanoparticles: A Combined Experimental and Theoretical Study

DFT Functionals for Modeling of Polyethylene Chains Cross-Linked by Metal Atoms. DLPNO–CCSD(T) Benchmark Calculations

Free Energy Landscape and Isomerization Rates of Au$_4$ Clusters at Finite Temperature

Contact Info

Product

Resources

About