Size-selective effects in the geometry and electronic property of bimetallic Au–Ge nanoclusters

Li, Xiaojun; Su, Kehe; Yang, Xiaohui; Song, Limei; Yang, Li‐Ming

doi:10.1016/j.comptc.2013.01.012

Cited by 26 publications

(29 citation statements)

References 49 publications

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“…[8,11,[27][28][29] Moreover, stable TM-doped germanium clusters may be used as building blocks for cluster-assembled materials. [4,5,30] It has been reported that cobalt-doped germanium nanomaterials have low resistivity, high thermal stability, and room temperature ferromagnetism; this results in potential applications in effective on-chip interconnects and nanoelectrodes for highly integrated nanoelectronic devices, spintronic devices, and field-emission displays. [31][32][33][34][35][36] Investigating the structural and electronic properties of cobalt-doped germanium clusters may provide valuable information for developing cobalt/germanium materials, as well as their applications in electronic and magnetic materials.…”

Section: Introductionmentioning

confidence: 99%

Structural and Magnetic Properties of CoGe_n⁻ (n=2–11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations

Deng

Kong

et al. 2014

ChemPhysChem

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A series of cobalt-doped germanium clusters, CoGe(n)(-/0) (n=2-11), are investigated by using anion photoelectron spectroscopy combined with density functional theory calculations. For both anionic and neutral CoGe(n) (n=2-11) clusters, the critical size of the transition from exo- to endohedral structures is n=9. Natural population analysis shows that there is electron transfer from the Ge(n) framework to the Co atom at n=7-11 for both anionic and neutral CoGe(n) clusters. The magnetic moments of the anionic and neutral CoGe(n) clusters decrease to the lowest values at n=10 and 11. The transfer of electrons from the Gen framework to the Co atom and the minimization of the magnetic moments are related to the evolution of CoGe(n) structures from exo- to endohedral.

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Section: Introductionmentioning

confidence: 99%

Structural and Magnetic Properties of CoGe_n⁻ (n=2–11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations

Deng

Kong

et al. 2014

ChemPhysChem

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“…− structure is only a local minimum which is higher in energy than the lowestenergy structure by 0.32 eV [44]. In the bicapped pentagonal prism, the D 2d structure has two C 2 axes and two σ d planes.…”

Section: Resultsmentioning

confidence: 94%

“…As a result, the most stable AuGe 10 − cluster is found to be an endohedrally Au-doped pentagonal prism (see Figure 1(a)). It is worth mentioning that, when an electron is added to the lowest-energy neutral AuGe 10 cluster in C 2v symmetry [18], the high D 5h -symmetric anionic AuGe 10 − cluster with a 1 A 1 electronic state forms due to the equal electron distribution for each Ge atom [44], indicating that the neutral AuGe 10 cluster is an electron-deficient base. The geometry of the lowest-energy AuGe 10…”

Section: Resultsmentioning

confidence: 99%

“…Our previous calculations [18] also confirmed the credibility of the theoretical level, and the deviations within 1−6% are acceptable. To search for the most stable structures, a great number of structural isomers were considered for each size, on basis of a global search published previously [18,44], and the local minima of all the stationary point geometries were determined by vibrational frequency analysis. The density of states (DOS) of the most stable AuGe 10…”

Section: Theoretical Methodsmentioning

confidence: 99%

“…− and AuGe 12 − clusters may be considered as novel cluster-assembled materials with partially metallic features [19,44].…”

Section: Electronic Structure and Chemicalmentioning

confidence: 99%

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An Investigation of Electronic Structure and Aromaticity in Medium‐Sized Nanoclusters of Gold‐Doped Germanium

Ren

Yang

2012

Journal of Nanomaterials

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The electronic property and aromaticity of endohedrally doped AuGe 10 − and AuGe 12 − clusters are investigated using the density-functional theory (DFT) within the hybrid B3LYP method. The calculated results reveal that the two clusters have high thermodynamic stability reflected by reaction energy. At the same time, it could be hoped that their high stability may arise from the closed-shell spherical aromaticity with eight π-electrons satisfying the 2(N n + 1) 2 counting rule with N π = 1. A popular nucleusindependent chemical shifts (NICSs) calculation on basis of magnetic shieldings is also performed to confirm the aromaticity of the three-dimensional nanoclusters with largely negative NICS values. In addition, the electronic features and chemical bonding of the two clusters are analyzed with the help of the density of states (DOS) and electron localization function (ELF), and the majority of Ge-Ge bonds on the cage show more covalent characters.

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Symmetry Reduction upon Size Mismatch: The Non‐Icosahedral Intermetalloid Cluster [Co@Ge₁₂]³⁻

Liu

Popov

et al. 2018

Chin. J. Chem.

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A new complex comprising [Co@Ge12]3– cluster core was synthesized through the reaction of CoMe(PMe3)4 and K4Ge9 in ethylenediamine solution. The pseudo‐D5d geometry of this cluster can be viewed as structurally derived from an icosahedral cage via Jahn‐Teller effect, leading to notable bonding differences from Ih‐[M@E12]q− clusters (E = Sn, Pb with q = 2, 3). The [Co@Ge12]3– cluster represents a structural conundrum. On the basis of the geometric considerations it could be viewed as a sandwich complex. However, chemical bonding analysis revealed that there is a direct covalent multicenter bonding between the two pentagons, thus indicating that the structure should be viewed as an elongated icosahedron. Further theoretical calculations on [M@Ge12]3− (M = Rh, Ir, Mt) indicate that similar compounds of larger‐size metal atoms can drive the complete transformation of [M@Ge12]3− clusters from icosahedron structure to a sandwich one.

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Size-selective effects in the geometry and electronic property of bimetallic Au–Ge nanoclusters

Cited by 26 publications

References 49 publications

Structural and Magnetic Properties of CoGe_n⁻ (n=2–11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations

Structural and Magnetic Properties of CoGe_n⁻ (n=2–11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations

An Investigation of Electronic Structure and Aromaticity in Medium‐Sized Nanoclusters of Gold‐Doped Germanium

Symmetry Reduction upon Size Mismatch: The Non‐Icosahedral Intermetalloid Cluster [Co@Ge₁₂]³⁻

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Size-selective effects in the geometry and electronic property of bimetallic Au–Ge nanoclusters

Cited by 26 publications

References 49 publications

Structural and Magnetic Properties of CoGen− (n=2–11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations

Structural and Magnetic Properties of CoGen− (n=2–11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations

An Investigation of Electronic Structure and Aromaticity in Medium‐Sized Nanoclusters of Gold‐Doped Germanium

Symmetry Reduction upon Size Mismatch: The Non‐Icosahedral Intermetalloid Cluster [Co@Ge12]3−

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Structural and Magnetic Properties of CoGe_n⁻ (n=2–11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations

Structural and Magnetic Properties of CoGe_n⁻ (n=2–11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations

Symmetry Reduction upon Size Mismatch: The Non‐Icosahedral Intermetalloid Cluster [Co@Ge₁₂]³⁻