Ab initio study of the structure and stability of MnTln (M=Cu,Ag,Au; n=1,2) clusters

Liu, Fengli; Zhao, Yongfang; Li, Xinying; Fengyou, Hao

doi:10.1016/j.theochem.2007.01.018

Cited by 15 publications

(3 citation statements)

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“…The PP CCSD(T) calculations for TlAu [27] have given the following spectroscopic properties: R e = 2.732 Å, D e = 3.438 eV and m e = 136.6 cm À1 , where the dissociation energy is obviously overestimated. For comparison, the same PP CCSD(T) D e (Tl 2 ) = 0.83 eV is twice the experimental value of 0.43 ± 0.04 eV [32], while our 4c-DFT D e (Tl) 2 = 0.45 eV is right on the top of the experimental value.…”

Section: Tlau and 113aumentioning

confidence: 99%

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Electronic structures and properties of MAu and MOH, where M = Tl and element 113

Pershina

Anton

Jacob

2009

Chemical Physics Letters

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Section: Tlau and 113aumentioning

confidence: 99%

“…To our knowledge, there are no spectroscopic measurements for the Tl molecules. Results of relativistic pseudopotentials (PP) coupled cluster single and doubles with triple excitations, CCSD(T), calculations for M n Tl n (M = Cu, Ag and Au; n = 1, 2) were recently published [27].…”

Section: Introductionmentioning

confidence: 99%

Electronic structures and properties of MAu and MOH, where M = Tl and element 113

Pershina

Anton

Jacob

2009

Chemical Physics Letters

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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]. The first objective of this work is to generalize the possibility that electron-rich MgO surface can be used to determine how the substrate could affect the structural, energetic and electronic properties of small bimetallic Rh-Pd dimers that belonging to a completely different valence structure, i.e.…”

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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Theoretical Chemistry of Gold – From Atoms to Molecules, Clusters, Surfaces and the Solid State

Schwerdtfeger

Lein

2009

Gold Chemistry

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Ab initio study of the structure and stability of MnTln (M=Cu,Ag,Au; n=1,2) clusters

Cited by 15 publications

References 28 publications

Electronic structures and properties of MAu and MOH, where M = Tl and element 113

Electronic structures and properties of MAu and MOH, where M = Tl and element 113

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

Theoretical Chemistry of Gold – From Atoms to Molecules, Clusters, Surfaces and the Solid State

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Ab initio study of the structure and stability of MnTln (M=Cu,Ag,Au; n=1,2) clusters

Cited by 15 publications

References 28 publications

Electronic structures and properties of MAu and MOH, where M = Tl and element 113

Electronic structures and properties of MAu and MOH, where M = Tl and element 113

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

Theoretical Chemistry of Gold – From Atoms to Molecules, Clusters, Surfaces and the Solid State

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Product

Resources

About

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