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Towards the geometric structure of small supported Au9 clusters on Si.

ABSTRACT: Ultra-small clusters containing few atoms are of high interest in both fundamental research and applications due to their specific functional, magnetic or chemical properties which depend on size and composition. The experimental results of the morphology of the size-selected clusters, consisting of few atoms can be an ideal benchmark for sophisticated theoretical models. With this motivation we have investigated the geometrical structure of mass-selected Au9 clusters deposited on a silicon substrate prepared by soft-landing conditions. We present results obtained experimentally by Grazing-Incidence Small-Angle X-ray Scattering (GISAXS). Considering the ultra-small size of the clusters and small quantities of material on the surface, we combined advanced techniques which allowed us to investigate the surface structure of the sample. The resulting structural sizes are in concordance with cluster theory. Using a model-based approach, the advanced X-ray techniques allow for understanding how to resolve the possible cluster structure, identify optimal experimental conditions and obtain the probable morphological information which is challenging to be obtained otherwise.

SUBMITTER: Chekrygina D

PROVIDER: S-EPMC6098063 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature

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Towards the geometric structure of small supported Au<sub>9</sub> clusters on Si.

Chekrygina D D Rothkirch A A Baev I I Kielgast F F Pandit P P Wurth W W Martins M M

Scientific reports 20180817 1

Ultra-small clusters containing few atoms are of high interest in both fundamental research and applications due to their specific functional, magnetic or chemical properties which depend on size and composition. The experimental results of the morphology of the size-selected clusters, consisting of few atoms can be an ideal benchmark for sophisticated theoretical models. With this motivation we have investigated the geometrical structure of mass-selected Au<sub>9</sub> clusters deposited on a s ...[more]

PMID: 30120308

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Project description:In order to increase the understanding of the recently synthesized Au70S20(PPh3)12 cluster, we used the divide and protect concept and superatom network model (SAN) to study the electronic and geometric of the cluster. According to the experimental coordinates of the cluster, the study of Au70S20(PPh3)12 cluster was carried out using density functional theory calculations. Based on the superatom complex (SAC) model, the number of the valence electrons of the cluster is 30. It is not the number of valence electrons satisfied for a magic cluster. According to the concept of divide and protect, Au70S20(PPh3)12 cluster can be viewed as Au-core protected by various staple motifs. On the basis of SAN model, the Au-core is composed of a union of 2e-superatoms, and 2e-superatoms can be Au3, Au4, Au5, or Au6. Au70S20(PPh3)12 cluster should contain fifteen 2e-superatoms on the basis of SAN model. On analyzing the chemical bonding features of Au70S20(PPh3)12, we showed that the electronic structure of it has a network of fifteen 2e-superatoms, abbreviated as 15 × 2e SAN. On the basis of the divide and protect concept, Au70S20(PPh3)12 cluster can be viewed as Au4616+[Au12(µ3-S)108-]2[PPh3]12. The Au4616+ core is composed of one Au2212+ innermost core and ten surrounding 2e-Au4 superatoms. The Au2212+ innermost core can either be viewed as a network of five 2e-Au6 superatoms, or be considered as a 10e-superatomic molecule. This new segmentation method can properly explain the structure and stability of Au70S20(PPh3)12 cluster. A novel extended staple motif [Au12(µ3-S)10]8- was discovered, which is a half-cage with ten µ3-S units and six teeth. The six teeth staple motif enriches the family of staple motifs in ligand-protected Au clusters. Au70S20(PPh3)12 cluster derives its stability from SAN model and aurophilic interactions. Inspired by the half-cage motif, we design three core-in-cage clusters with cage staple motifs, Cu6@Au12(?3-S)8, Ag6@Au12(?3-S)8 and Au6@Au12(?3-S)8, which exhibit high thermostability and may be synthesized in future.

Dataset Information

Towards the geometric structure of small supported Au9 clusters on Si.

Publications

Towards the geometric structure of small supported Au<sub>9</sub> clusters on Si.

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