Transition metal clusters and supported species with metal–carbon bonds from first-principles quantum chemistry

Neyman, Konstantin M.; Vayssilov, Georgi N.; Rösch, Notker

doi:10.1016/j.jorganchem.2004.06.042

Cited by 25 publications

(18 citation statements)

References 62 publications

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“…The distinctions between homogeneous and heterogeneous catalysis are blurred in many applications, such as catalysis by clusters or nanoparticles, which may be unsupported or supported on metal oxides, zeolites, or thin films, or catalysis by supported thin films, or by supported organometallic species. 856,916,1054,[1106][1107][1108][1109][1110][1111][1112][1113][1114][1115][1116][1117][1118][1119][1120][1121][1122] As mentioned in section 5.3.1.9, gold atoms, gold clusters, and gold nanoparticles have been especially widely studied. 856,1112,1113,1116,[1119][1120][1121]1123 Although only a fraction of this kind of work could be included in section 5.3.1, in this section we focus only on conventional heterogeneous catalysis, in particular on surfaces of metals, alloys, and oxides; see also discussions of adsorption and adsorbates on surfaces in section 5.3.3.…”

Section: Solidsmentioning

confidence: 99%

Density functional theory for transition metals and transition metal chemistry

Cramer

Truhlar

2009

Phys. Chem. Chem. Phys.

1,531

1,342

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We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and catalysis, including molecules, clusters, nanoparticles, surfaces, and solids.

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Section: Solidsmentioning

confidence: 99%

Density functional theory for transition metals and transition metal chemistry

Cramer

Truhlar

2009

Phys. Chem. Chem. Phys.

1,531

1,342

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“…Of the metal clusters, transition metal ͑TM͒ clusters are particularly interesting since they have been widely used as catalysts in many heterogeneous catalytic reactions. 14,15 In these processes, the size of the catalysts is usually at nanometer scale and the particles are dispersed onto oxides, such as Al 2 O 3 , TiO 2 , etc. intended to promote a large surface area of active materials by supporting many small clusters.…”

Section: Introductionmentioning

confidence: 99%

First principles studies on the growth of small Cu clusters and the dissociative chemisorption ofH2

Guvelioglu

et al. 2006

Phys. Rev. B

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The sequential growth of small copper clusters up to 15 atoms and the dissociative chemisorption of H 2 on the minimum energy clusters are studied systematically using density functional theory under the generalized gradient approximation. We found that small Cu n clusters grow by adopting a triangular growth pathway. The pentagon bipyramid structural arrangements are strongly favored energetically in the growth and the new addition in the cluster occurs preferably at a site where the atom is capable of interacting with more adjacent atoms. To understand the evolution of small copper clusters, we also performed calculations on selected icosahedral clusters ͑for n = 13, 19, 25, 55͒ and fcc-like clusters ͑n = 14, 23, 32, 41͒. By extrapolating/ interpolating the binding energies of triangular clusters, icosahedral clusters, and bulk-like clusters, we found that structural transitions from the triangular growth clusters to the icosahedral and fcc-like clusters occur at approximately n = 16 and n = 32, respectively. Subsequently, we performed extensive calculations on the dissociative chemisorption of H 2 on the minimum energy clusters. The chemisorption likely occurs near the most acute metal site with the two H atoms residing on the edges, which differs significantly from the chemisorption on Cu surfaces that usually takes place at the hollow sites.

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“…The building blocks used to construct the nanowires are compact nanoparticles cut from the fcc metal bulk containing 79 atoms. These structures exhibiting low-index planes provided initial geometries for subsequent geometry optimisation [35][36][37][38][39][40]. For convenience, the centre of each particle has been placed at the unit cell centre.…”

Section: Computational Models and Methodsmentioning

confidence: 99%

“…(VWN) [41], and the final energy obtained from a single point calculation using the Perdew-Wang (PW91) [42] implementation of the Generalized Gradient Approach (GGA) to the exchange-correlation potential. For metals, this methodology provides structural results closer to experiment and has been used extensively for structure properties determination [38][39][40]. The effect of core electrons on the valence electron density was described by projector augmented wave (PAW) method [43,44], and the cut off for the kinetic energy of the plane-wave basis set has been set to 315 eV which has been shown to be sufficient for the present pursposes.…”

Section: Computational Models and Methodsmentioning

confidence: 99%

Growth and properties of Au nanowires

Roldán

Ricart

Illas

2009

Molecular Simulation

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International audienceThe self assembling of Au nanoparticles into nanowires of different structure has been investigated by means of a periodic approach within density functional theory using a Au79 nanoparticle as building block. The density functional calculations show that the interaction of the Au nanoparticles takes place preferentially along the [111] direction, in agreement with experimental. The electronic structure of the different Au nanowires studied is found to be intermediate between that of the isolated nanoparticle and that of the bulk metal. This is perhaps not surprising but has important consequences for the chemistry of such nanostructures. Finally, calculations carried our for nanowires built from Cu, Ag and Au nanoparticles containing 38 atoms reveal that the self assembling mechanism is general but that the strength of the interaction is dictated by the chemical nature of the metal with Au being the coinage metal leading to stronger interaction between the nanoparticles

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Transition metal clusters and supported species with metal–carbon bonds from first-principles quantum chemistry

Cited by 25 publications

References 62 publications

Density functional theory for transition metals and transition metal chemistry

Density functional theory for transition metals and transition metal chemistry

First principles studies on the growth of small Cu clusters and the dissociative chemisorption ofH2

Growth and properties of Au nanowires

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