Binding of ammonia to small copper and silver clusters

Chan, Wai‐To; Fournier, René

doi:10.1016/s0009-2614(99)01195-1

Cited by 39 publications

(44 citation statements)

References 24 publications

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“…However, comparative studies with several models and basis were performed by other authors, 14,17 validating the methodology that is used in this paper. B3LYP is a highly controversial hybrid functional.…”

Section: Methodsmentioning

confidence: 79%

“…17 A few test calculations for adsorption sites other than atop were performed, but these species relaxed towards the atop geometry upon optimization. As can be seen in Figures 1 to 3, the compounds are linear or planar structures and the M-M bond distances become larger when one goes from the complex with two metal atoms to the cluster with four metal atoms.…”

Section: Geometries and Vibrational Frequenciesmentioning

confidence: 99%

“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] Of particular interest is the relationship between cluster and bulk surface chemistry. In this area, Mitchell et al 15 studied the reactions of copper and silver dimers with ammonia in the gas phase, while Chan and Fournier 17 reported a theoretical study of the binding of ammonia to small copper and silver clusters. A simple picture of the bonding mechanism was reported, and comparisons were made between ammonia adsorbed on the metal atoms and on bulk surfaces.…”

Section: Introductionmentioning

confidence: 99%

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Bonding interactions of metal clusters [Mn (M= Cu, Ag, Au; n=1-4)] with ammonia. Are the metal clusters adequate as a model of surfaces?

Martínez¹

2005

J. Braz. Chem. Soc.

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Cálculos de densidade funcional (B3LYP/LANL2DZ) para clusters metálicos de amônia foram efetuados para obter comprimentos de ligação, modos de estiramento vibracional M-N, energias de ligação, cargas atômicas de Mulliken e potenciais adiabáticos de ionização. Os resultados indicam que átomos de cobre formam ligações mais intensas com amônia do que com prata ou ouro. A interação da ligação Ag n com amônia é a mais fraca de todos os sistemas. A ligação das moléculas de amônia à clusters metálicos é comparável à de sistemas piridina-M n. Ambas moléculas apresentam uma interação dativa do par de elétrons isolado no átomo de nitrogênio. Cargas atômicas de Mulliken mostram uma pequena transferência de carga da molécula NH 3 para o átomo metálico ou cluster, sugerindo a formação da ligação dativa. Depois da transferência de carga da molécula de amônia, os clusters metálicos sofrem uma redistribuição das cargas e isto pode ser importante na estabilização do sistema. Na superfície, a redistribuição de carga deve ser menos significativa. Nesse sentido, o uso de clusters metálicos como modelo de superfície pode ser um modelo inadequado.Density Functional (B3LYP/LANL2DZ) calculations for ammonia metal clusters were done in order to obtain bond lengths, M-N stretching vibrational modes, binding energies, Mulliken atomic charges and adiabatic ionization potentials. The results indicate that copper atom forms stronger bonds with ammonia than silver or gold. The bond interaction between Ag n and ammonia is the weakest of all the systems. The bond of the ammonia molecule to the metal clusters can be compared with the pyridine-M n systems. Both molecules present a donation interaction from the lone-pair of electrons on the nitrogen atom. Mulliken atomic charges show a small charge transfer from the NH 3 molecule to the metal atom or cluster, suggestive of a dative bond formation. After the charge transfer from the ammonia molecule, the metal clusters undergo a redistribution of the charge and this could be important for the stabilization of the system. In a surface, the redistribution of the charge should be less significant. In this sense, the use of metal clusters as a model of the surface may be an inadequate model. Keywords: metal clusters, bond lengths, M-N stretching vibrational modes, binding energies, Mulliken atomic charges and adiabatic ionization potentials IntroductionComplexes of bare metal clusters with simple molecules are important model systems for fundamental studies of metal-ligand bonding in cluster and surface chemistry. 1-17Of particular interest is the relationship between cluster and bulk surface chemistry. In this area, Mitchell et al. 15 studied the reactions of copper and silver dimers with ammonia in the gas phase, while Chan and Fournier 17 reported a theoretical study of the binding of ammonia to small copper and silver clusters. A simple picture of the bonding mechanism was reported, and comparisons were made between ammonia adsorbed on the metal atoms and on bulk surfaces.The theoretical study...

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Section: Methodsmentioning

confidence: 79%

Section: Geometries and Vibrational Frequenciesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Bonding interactions of metal clusters [Mn (M= Cu, Ag, Au; n=1-4)] with ammonia. Are the metal clusters adequate as a model of surfaces?

Martínez¹

2005

J. Braz. Chem. Soc.

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“…It can be explained by a possibly stronger reaction control through the formation of an [Ag(NH 3 ) 2 ] + complex by the NH 4 OH while the NaOH solution favors the formation of silver clusters in the polymer surface [16] . The Figure 2 shows two possible nanosilver formations.…”

Section: Resultsmentioning

confidence: 99%

Preparation and bactericidal effect of composites based on crosslinked copolymers containing silver nanoparticles

et al. 2010

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Abstract:Commercial copolymers based on styrene and divinylbenzene containing sulfonic acid groups were used as support for the incorporation of silver nanoparticles. These nanoparticles were obtained in situ by the reduction of Ag + by using hydroxylamine in the presence of a protective agent. These materials were characterized with determination of the silver content and their morphological characteristics. The antibacterial activity of the final products against Escherichia coli was evaluated and the results show that the synthesized copolymers had antibacterial effect varying from 54 to 100%. The most efficient composite was made with small, well distributed particles.

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“…43 Silver clusters have practical importance because of their roles in photography, 44 and catalysis, 45 and their potential uses in new electronic materials. 46 The enhanced Raman effect observed for adsorbates on silver surfaces seems to have a cluster counterpart 47 and in spite of a wealth of experimental data reported for Ag 55 (55 = atomic number of Ag) nanocrystals, many fundamental questions regarding their structural and optoelectronic properties remain unanswered.…”

Section: Introductionmentioning

confidence: 99%

Interactions between silver nanoparticles and polyvinyl alcohol nanofibers

Chou

Lin

et al. 2014

AIP Advances

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The interaction of polyvinylalcohol (PVA) nanofibers with silver (Ag) nanoparticles (mean diameter 8nm) has been modeled using density functional theory (DFT) calculations. The physical adsorption of PVA through the hydroxyl group, to the Ag, and its corresponding molecular orientation was compared with experimental results obtained from surface-enhanced Raman scattering (SERS) studies of the same material. A good agreement was found between the computational model of the vibrational spectrum of the adsorbate and the experimentally observed SERS. In general, aliphatic capping molecules are used to passivate the surface of Ag 55 nanocrystals (55 = atomic number of Ag). In this study, a DFT simulation was employed to show binding energies and electron contour map analyses of Ag 55 with PVA. Here we show that the PVA interacts with the Ag nanoparticle's surface, through the OH group, thereby contributing significantly to the increase in SERS activity. C 2014 Author(s)

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Binding of ammonia to small copper and silver clusters

Cited by 39 publications

References 24 publications

Bonding interactions of metal clusters [Mn (M= Cu, Ag, Au; n=1-4)] with ammonia. Are the metal clusters adequate as a model of surfaces?

Bonding interactions of metal clusters [Mn (M= Cu, Ag, Au; n=1-4)] with ammonia. Are the metal clusters adequate as a model of surfaces?

Preparation and bactericidal effect of composites based on crosslinked copolymers containing silver nanoparticles

Interactions between silver nanoparticles and polyvinyl alcohol nanofibers

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