A density functional theory study of the Au7Hn (n=1–10) clusters

He, Liming; Zhao, Lixia; Feng, Xiaojuan; Cao, Wei; Luo, Yuxiang

doi:10.1016/j.theochem.2009.06.041

Cited by 19 publications

(16 citation statements)

References 75 publications

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“…This odd-even alteration of magnetic moments for Au n CO clusters may be served as the material with tunable code capacity of ''0'' and ''1'' by adsorbing carbon monoxide molecule onto odd or even-numbered small gold clusters. This situation is very similar with previous study on the adsorption of hydrogen atom onto small gold clusters [37]. The odd-even alteration of magnetic moment can be simply understood by considering the Fig.…”

Section: Magnetic Propertiessupporting

confidence: 89%

All-Electron Scalar Relativistic Calculation on the Adsorption of Carbon Monoxide onto Small Gold Clusters

2010

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An all-electron scalar relativistic calculations on Au n CO (n = 1-10) clusters have been performed by using density functional theory with the generalized gradient approximation at the PW91 level. Our results reveal that all Au n CO clusters prefer to keep the planar structures like pure Au n cluster and the Au n structures in all Au n CO clusters are only changed slightly. The carbon monoxide molecule prefers to occupy the on-top and single fold coordination site and small gold cluster would like to bond with carbon. The adsorptions in AuCO, Au 6 CO, Au 9 CO and Au 10 CO clusters are relatively weaker than the adsorptions in other Au n CO clusters. After adsorption of carbon monoxide, the Au-Au interaction is strengthened and the C-O interaction is weakened. The VIPs, HLGs, HOMO and LUMO energy levels for Au n CO clusters have obvious odd-even oscillation. The even-numbered Au n CO cluster is relatively more stable than the adjacent oddnumbered Au n CO cluster electronically and chemically. The odd-even alteration of magnetic moments is observed in Au n CO (n = 1-10) clusters and may be served as the material with tunable code capacity of ''0'' and ''1'' by adsorbing carbon monoxide molecule onto odd or evennumbered gold cluster.

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Section: Magnetic Propertiessupporting

confidence: 89%

All-Electron Scalar Relativistic Calculation on the Adsorption of Carbon Monoxide onto Small Gold Clusters

2010

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“…Note that such odd-even alterations in the magnetic moments has also been reported previously for the small pure Au n and Cu n clusters. [27] Unlike the pure clusters, the capped as well as monodoped clusters show a structural transition from a 2D planar to 3D geometries with increasing size for the optimized systems. Fig.1 shows the MESs for the N-caped as well as N-mono doped Cu n clusters for n = 2−6.…”

Section: Resultsmentioning

confidence: 93%

“…First, for the pure clusters, the magnetic moments show an even-odd alternation in accordance with the previous reports. [27] For each of the even numbered Cu n clusters, all valence electrons are paired, giving a closed shell electronic structure which results in a zero net magnetic moment. Conversely, each odd numbered Cu n cluster, has one unpaired electron, which attributes a net magnetic moment of 1 µ B .…”

Section: Resultsmentioning

confidence: 99%

Enhanced magnetism of Cun clusters capped with N and endohedrally doped with Cr

Datta

Banerjee

Mookerjee

2015

The Journal of Chemical Physics

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The focus of our work is on the production of highly magnetic materials out of Cu clusters. We have studied the relative effects of N-capping as well as N mono-doping on the structural stability and electronic properties of the small Cu clusters using first principles density functional theory based electronic structure calculations.We find that the N-capped clusters are more promising in producing giant magnetic moments, such as 14 µB for the Cu6N6 cluster and 29 µB for the icosahedral Cu13N12 clusters. This is accompanied by a substantial enhancement in their stability. We suggest that these giant magnetic moments of the capped Cun clusters have relevance to the observed room temperature ferromagnetism of Cu doped GaN. For cage-like hollow Cu-clusters, an endohedral Cr-doping together with the N-capping appears as the most promising means to produce stable giant magnetic moments in the copper clusters.

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“…From Table 3, we can see that all the Cu n H clusters prefer low spin multiplicity (M = 1 for oddnumbered Cu n H clusters and M = 2 for even-numbered Cu n H clusters). The odd-even alteration of magnetic moments for Cu n H clusters is very obvious and may provide the material with tunable code capacity of ''0'' and ''1'' [53]. This situation can be simply understood by considering the electron-pairing effect between the valence electron of Cu4s 1 and the valence electron of H1s 1 .…”

Section: Magnetic Propertiesmentioning

confidence: 99%

All-electron relativistic calculations on hydrogen atom adsorption onto small copper clusters

Kuang

Wang

Liu

2010

Transition Met Chem

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An all-electron scalar relativistic calculation on Cu n H (n = 1-13) clusters has been performed by using density functional theory with the generalized gradient approximation at the PW91 level. Our results reveal that the hydrogen atom prefers to occupy the two fold coordination site for Cu n H (n = 2, 4-6, 8, 10-13) clusters, the single fold coordination site for Cu n H (n = 1, 3, 7) and the three fold coordination site for Cu 9 H cluster.

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A density functional theory study of the Au7Hn (n=1–10) clusters

Cited by 19 publications

References 75 publications

All-Electron Scalar Relativistic Calculation on the Adsorption of Carbon Monoxide onto Small Gold Clusters

All-Electron Scalar Relativistic Calculation on the Adsorption of Carbon Monoxide onto Small Gold Clusters

Enhanced magnetism of Cun clusters capped with N and endohedrally doped with Cr

All-electron relativistic calculations on hydrogen atom adsorption onto small copper clusters

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