First-principle study of AunFe (n=1–7) clusters

Die, Dong; Kuang, Xiao‐Yu; Guo, Jianjun; Zheng, Ben-Xia

doi:10.1016/j.theochem.2009.02.009

Cited by 31 publications

(25 citation statements)

References 29 publications

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“…The analysis of the (r) [43] was performed using AIM2000 program from SBK-SOFTWARE [44]. B3LYP density functional was used because published results with this functional have shown an acceptable agreement with other high level theoretical methods or experimental results [45][46][47][48][49][50][51][52].…”

Section: Computational Details and Modelsmentioning

confidence: 99%

Nitrogen oxides and SO2 adsorption on Au/MOR catalyst: Adsorption sites, thermodynamic and vibrational frequencies. ONIOM study

Sierraalta

Díaz

Áñez

2012

Journal of Molecular Catalysis A: Chemical

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Section: Computational Details and Modelsmentioning

confidence: 99%

Nitrogen oxides and SO2 adsorption on Au/MOR catalyst: Adsorption sites, thermodynamic and vibrational frequencies. ONIOM study

Sierraalta

Díaz

Áñez

2012

Journal of Molecular Catalysis A: Chemical

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“…Earlier quantum chemical calculations of a number of heterobimetallic metal clusters containing atoms of various p-and d-elements [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] has been carried out using the density functional theory (DFT) method. Some of such metal clusters have been applied in various fields of science and technology.…”

Section: Introductionmentioning

confidence: 99%

“…Some of such metal clusters have been applied in various fields of science and technology. [10][11][12][13][14] In the works cited above, the objects of study were the so-called (dd) heterobimetallic metal clusters, which included atoms of two different d-elements, namely (Cu, Fe), 1 (Pd, Fe), 2 (Pd, Ag), [3][4][5] (Pt, Cu), 6 (Au, Fe), 7 (Au, Pd) 8 and (Au, Ag). 9 However, of no less interesting are the (pd) heterobimetallic metal clusters that include atoms of different categories of metals, namely, p-and d-elements, since theoretically it can be expected that they will demonstrate such new properties that are not inherent of metal clusters containing metal atoms of only one category.…”

Section: Introductionmentioning

confidence: 99%

MOLECULAR STRUCTURE MODELS OF Al2Ti3 AND Al2V3 CLUSTERS ACCORDING TO DFT QUANTUM-CHEMICAL CALCULATION

Михайлов¹,

Чачков²

2020

ECB

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Basic parameters of molecular structures of Al2Ti3 and Al2V3 metal clusters (bond lengths, bond angles, and torsion (dihedral) angles), have been calculated using DFT method at the OPBE/QZVP level. It has been shown that the Al2Ti3 cluster may exist in 14 modifications and Al2V3 in 11 ones, differing noticeably in their total energy. Besides, the molecular structures of these metal clusters differ significantly in terms of geometric parameters as well as in external form. Moreover, the most energetically stable modifications of Al2Ti3 and Al2V3 clusters differ each other considerably in geometric form also.

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“…It is frequently observed that a transition metal atom doped in a small cluster of other metal can strongly change the properties of the host cluster [31] [32]. Previous theoretical calculations have been devoted to the study of heteroatomic or impurity-doped as well as homoatomic metal clusters, which indicate that the impurity atoms can strongly influence geometric, electronic, and bonding properties of mixed clusters [33].…”

Section: Introductionmentioning

confidence: 99%

Effect of Surface Site on the Spin State for the Interaction of NO with Pd<sub>2</sub>, Rh<sub>2</sub> and PdRh Nanoparticles Supported at Regular and Defective MgO(001) Surfaces

Aal¹

2016

OJPC

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An attempt has been made to analyze the effect of surface site on the spin state for the interaction of NO with Pd 2 , Rh 2 and PdRh nanoparticles that supported at regular and defective MgO(001) surfaces. The adsorption properties of NO on homonuclear, Pd 2 , Rh 2 , and heteronuclear transition metal dimers, PdRh, that deposited on MgO(001) surface have been studied by means of hybrid density functional theory calculations and embedded cluster model. The most stable NO chemisorption geometry is in a bridge position on Pd 2 and a top configuration of Rh 2 and PdRh with N-down oriented. NO prefers binding to Rh site when both Rh and Pd atoms co-exist in the PdRh. The natural bond orbital analysis (NBO) reveals that the electronic structure of the adsorbed metal represents a qualitative change with respect to that of the free metal. The adsorption properties of NO have been analyzed with reference to the NBO, charge transfer, band gaps, pairwise and nonpairwise additivity. The binding of NO precursor is dominated by the () x M NO i E − pairwise additive components and the role of the support was not restricted to supporting the metal. The adsorbed dimers on the MgO surface lose most of the metal-metal interaction due to the relatively strong bond with the substrate. Spin polarized calculations were performed and the results concern the systems in their more stable spin states. Spin quenching occurs for Rh atom, Pd 2 , Rh 2 and PdRh complexes at the terrace and defective surfaces. The adsorption energies of the low spin states of spin quenched complexes are always greater than those of the high spin states. The metal-support and dimer-support interactions stabilize the low spin states of the adsorbed metals with respect to the isolated metals and dimers. Although the interaction of Pd, Rh, Pd 2 , Rh 2 and PdRh particles with Fs sites is much stronger than the regular sites O 2 − , the adsorption of NO is stronger when the particular dimers are supported on an anionic site than on an Fs site of the MgO(001). The encountered variations in magnetic properties of the adsorbed species at MgO(001) surface are S. A. Aal 2 correlated with the energy gaps of the frontier orbitals. The results show that the spin state of adsorbed metal atoms on oxide supports and the role of precursor molecules on the magnetic and binding properties of complexes need to be explicitly taken into account.

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First-principle study of AunFe (n=1–7) clusters

Cited by 31 publications

References 29 publications

Nitrogen oxides and SO2 adsorption on Au/MOR catalyst: Adsorption sites, thermodynamic and vibrational frequencies. ONIOM study

Nitrogen oxides and SO2 adsorption on Au/MOR catalyst: Adsorption sites, thermodynamic and vibrational frequencies. ONIOM study

MOLECULAR STRUCTURE MODELS OF Al2Ti3 AND Al2V3 CLUSTERS ACCORDING TO DFT QUANTUM-CHEMICAL CALCULATION

Effect of Surface Site on the Spin State for the Interaction of NO with Pd<sub>2</sub>, Rh<sub>2</sub> and PdRh Nanoparticles Supported at Regular and Defective MgO(001) Surfaces

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First-principle study of AunFe (n=1–7) clusters

Cited by 31 publications

References 29 publications

Nitrogen oxides and SO2 adsorption on Au/MOR catalyst: Adsorption sites, thermodynamic and vibrational frequencies. ONIOM study

Nitrogen oxides and SO2 adsorption on Au/MOR catalyst: Adsorption sites, thermodynamic and vibrational frequencies. ONIOM study

MOLECULAR STRUCTURE MODELS OF Al2Ti3 AND Al2V3 CLUSTERS ACCORDING TO DFT QUANTUM-CHEMICAL CALCULATION

Effect of Surface Site on the Spin State for the Interaction of NO with Pd&lt;sub&gt;2&lt;/sub&gt;, Rh&lt;sub&gt;2&lt;/sub&gt; and PdRh Nanoparticles Supported at Regular and Defective MgO(001) Surfaces

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Effect of Surface Site on the Spin State for the Interaction of NO with Pd<sub>2</sub>, Rh<sub>2</sub> and PdRh Nanoparticles Supported at Regular and Defective MgO(001) Surfaces