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SP3-Hybridization Feature of Ag4 superatom in superatomic Molecules

Chinese Journal of Chemical Physics 2015年第4期28卷 -页

作者： Li-juan Yan Long-jiu Cheng Jin-long Yang Hefei National Laboratory of Physical Science at the Microscale University of Science and Technology of China Hefei 230026 China Department of Chemistry Anhui University Hefei 230601 China Hefei National Laboratory of Physical Science at the Microscale University of Science and Technology of China Hefei 230026 ChinaSynergetic Innovation Center of Quantum Information and Quantum Physics University of Science and Technology of China Hefei 230026 China

Analogous to atoms, superatoms can be used as building blocks to compose molecules and materials. To demonstrate this idea, the possibility of using tetrahedral Ag4 cluster to form a series of superatomic molecules Ag4X4 (X=H, Li, Na, K, Cu, Ag, Au and F, Cl, Br) is discussed. Based on the super valence bond model, a tetrahedral Ag4 cluster can be viewed as a 4-electron superatom, which can mimic a sp3 hybridization C atom. By comparison of the representative superatomic molecules Ag4X4 (X=Au, Cl) with the corresponding simple molecules CX4 (X=H, Cl), the similarities in terms of chemical bonding patterns and molecular orbitals (MOs) are conspicuous. Energy calculations predict that the Ag4 superatom can bind with all the involved ligands. Furthermore, the stabilities of superatomic molecules are enhanced by the large gaps of the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO gaps) and high aromaticity. Our studies may find applications in assembling materials with superatoms.

关键词： superatom Magic numbers super valence bond Binding energy Aromaticity

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Electronic shells of a tubular Au26 cluster: a cage-cage superatomic molecule based on spherical aromaticity

Electronic shells of a tubular Au26 cluster: a cage-cage sup...

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中国化学会第十届全国无机化学学术会议

作者： Qiman Liu Chang Xu Xia Wu Longjiu Cheng Department of Chemistry Anhui University School of Chemistry and Chemical Engineering Anqing Normal University Anhui Province Key Laboratory of Chemistry for Inorganic/Organic Hybrid Functionalized Materials

Gold clusters,which display a variety of unusual geometric structures due to the strong relativistic effects,have attracted much *** them,Au has a high-symmetry tubular structure (Dd) with a large HOMO-LUMO energy gap,but its electronic stability still remains *** this paper,the electronic nature of Au cluster is investigated using density functional theory *** on the super valence bond model,the tubular Au with 26 valence electrons could be viewed as a superatomic molecule composed of two open cages based on spherical aromaticity,and its molecule-like electronic shell closure is achieved via super triple bond (σ,2π)between two *** this new cage-cage superatomic structural model,series of similar tubular clusters are predicted from the Au *** capped two Au atoms are replaced by Cu,Ag and In respectively,to form tubular Dd AuCu and AuAg (26e),and AuIn (30e) clusters,where the super triple bonds also ***,tubular Dd AuIn (26e) is obtained by replacing hexatomic Au rings in bulk of the AuIn2 with pentagonal *** bonding analysis reveals that there is a super quintuple bond(σ,2π,2δ) between two open (AuIn) cages,in accordance with the 26e LiMg superatomic molecule composed of two icosahedral *** study proposes the new cage-cage structural model of superatomic molecule based on spherical aromaticity,which extends the range of super valence bonding pattern and gives inferences for further study of superatomic clusters.

关键词： Au26 cluster spherical aromaticity super valence bond chemical bonding

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