The Structures of Silicon Clusters Doped with Two Gold Atoms, Si n Au2 (n = 1–10)

Dore, Erika M.; Lyon, Jonathan T.

doi:10.1007/s10876-016-1006-y

Cited by 15 publications

(3 citation statements)

References 42 publications

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“…5−10 The stable TM-doped silicon clusters may be seen as the building blocks of novel nanomaterials for silicon-based microelectronic transistors, catalysts, solar cells, and lithium-ion batteries. Accordingly, the majority of recent attempts have been focusing on the investigation of silicon clusters doping with TM atoms including Au, 11,12 Ag, 13 Cu, 14,15 Fe, 16 Co, 17 Ni, 18 Sc, 19,20 Y, 21 and so on.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, the effect of the dopants is distinct on modifying the physical and chemical properties of the host clusters, such as their energy gap, bonding character, size selectivity, charge-transfer state, hyperpolarizability, and tunable magnetic property. − The stable TM-doped silicon clusters may be seen as the building blocks of novel nanomaterials for silicon-based microelectronic transistors, catalysts, solar cells, and lithium-ion batteries. Accordingly, the majority of recent attempts have been focusing on the investigation of silicon clusters doping with TM atoms including Au, , Ag, Cu, , Fe, Co, Ni, Sc, , Y, and so on.…”

Section: Introductionmentioning

confidence: 99%

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Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters

Zhao¹,

Bai²,

Jia³

et al. 2019

J. Phys. Chem. C

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The TM-doped Si-based semiconductor clusters have aroused increased attention in a lot of fields. Here, we have performed a structural search of the global minimum for neutral and anionic Si n and La2Si n (n = 1–12) clusters by utilizing the efficient CALYPSO structural searching method with subsequent DFT optimization at the B3LYP level. A large population of low energetic and stable clusters is obtained, and then, the most stable isomers for different cluster sizes are confirmed in light of their total energy and PES spectra. The effect of dopants on the geometries and electronic properties of silicon clusters and their anions are investigated. It is found that the La atoms as well as charges generate distinct influences on them. In all most stable structures of La2Si n 0/–, the impurity La atoms prefer the convex-capped positions of the skeleton and act as the electron donators. The analysis of stability reveals that La2Si3 with a bitriangular pyramid framework is very stable across the cluster size range of n = 1–12. The reason might be that there is pd hybridization between the Si and La atoms leading to strong Si–La bonds in the La2Si3 cluster. This finding is supported by the multicenter bonds and the Mayer bond order analysis.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters

Zhao¹,

Bai²,

Jia³

et al. 2019

J. Phys. Chem. C

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“…[39][40][41][42] Few studies have been undertaken on the gold clusters doped with group-14 atoms. 26,[43][44][45][46][47][48][49][50][51][52][53][54][55][56][57][58][59][60][61][62] Small Si-doped gold clusters, such as Au 4 Si À1/0 , Au 4 Si 2 À1/0 , Au 2 Si 2 À1/0 , and Au 3 Si 3 À1/0/+1 , have been investigated by Wang et al 26,43,44 The Au/H analogy has been found in the tetrahedral Au 4 Si À1/0 cluster. For Ge or Sn dopant, they also affect the structure of gold clusters by different ways relative to the Si dopant.…”

Section: Introductionmentioning

confidence: 99%

Structural exploration of Au_xM⁻ (M = Si, Ge, Sn; x = 9–12) clusters with a revised genetic algorithm

et al. 2019

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We used a revised genetic algorithm (GA) to explore the potential energy surface (PES) of Au x M À (x ¼ 9-12; M ¼ Si, Ge, Sn) clusters. The most interesting finding in the structural study of Au x Si À (x ¼ 9-12) is the 3D (Au 9 Si À and Au 10 Si À ) / quasi-planar 2D (Au 11 Si À and Au 12 Si À ) structural evolution of the Si-doped clusters, which reflects the competition of Au-Au interactions (forming a 2D structure) and Au-Si interactions (forming a 3D structure). The Au x M À (x ¼ 9-12; M ¼ Ge, Sn) clusters have quasi-planar structures, which suggests a lower tendency of sp 3 hybridization and a similarity of electronic structure for the Ge or Sn atom. Au 9 Si À and Au 10 Si À have a 3D structure, which can be viewed as being built from Au 8 Si À and Au 9 Si À with an extra Au atom bonded to a terminal gold atom, respectively. In contrast, the quasi-planar structures of Au x M À (x ¼ 9-12; M ¼ Ge, Sn) reflect the domination of the Au-Au interactions. Including the spin-orbit (SO) effects is very important to calculate the simulated spectrum (structural fingerprint information) in order to obtain quantitative agreement between theoretical and future experimental PES spectra. † Electronic supplementary information (ESI) available: Predicted low-energy structures of the Au x M À (x ¼ 9-12; M ¼ Si, Ge, Sn) clusters using the revised genetic algorithm combined with density functional theory. See Fig. 1 The schematic diagram of mating operator by cut and swap operator via exchanging two different elements after mating.This journal is

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Structural, bonding, and superhalogen properties of Au4X 4 −/0 (X = F, Cl, Br, and I) clusters

Lin

2019

Theor Chem Acc

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The Structures of Silicon Clusters Doped with Two Gold Atoms, Si n Au2 (n = 1–10)

Cited by 15 publications

References 42 publications

Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters

Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters

Structural exploration of Au_xM⁻ (M = Si, Ge, Sn; x = 9–12) clusters with a revised genetic algorithm

Structural, bonding, and superhalogen properties of Au4X 4 −/0 (X = F, Cl, Br, and I) clusters

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The Structures of Silicon Clusters Doped with Two Gold Atoms, Si n Au2 (n = 1–10)

Cited by 15 publications

References 42 publications

Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters

Probing the Structural and Electronic Properties of Neutral and Anionic Lanthanum-Doped Silicon Clusters

Structural exploration of AuxM− (M = Si, Ge, Sn; x = 9–12) clusters with a revised genetic algorithm

Structural, bonding, and superhalogen properties of Au4X 4 −/0 (X = F, Cl, Br, and I) clusters

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Structural exploration of Au_xM⁻ (M = Si, Ge, Sn; x = 9–12) clusters with a revised genetic algorithm