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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >AlnBi Clusters: Transitions Between Aromatic and Jellium Stability
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AlnBi Clusters: Transitions Between Aromatic and Jellium Stability

机译：AlnBi团簇：芳香和果冻稳定性之间的过渡。

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摘要

An experimental and theoretical study of bismuth-doped aluminum clusters in the gas phase has revealed two particularly stable clusters, namely, Al3Bi and Al5Bi. We show that their electronic structure can be understood in terms of the aromatic and "Jelliurn" models, respectively. Negative ion photodetachment spectra provide a fingerprint of the electronic states in AlnBi- (n = 1-5) anions, while theoretical investigations reveal the nature of the electronic orbitals involved. To-ether, the findings reveal that the all-metal Al3Bi cluster with 14 valence electrons is a cyclic, planar structure with a calculated large ionization potential of 7.08 eV, a low electron affinity of 1.41 eV, and a large gap of 1.69 eV between the highest occupied and lowest unoccupied molecular orbitals (HOMO-LUMO gap). The Al3Bi cluster has molecular orbitals reminiscent of aromatic systems and is a neutral cluster with no need for counterion or ligand support. A slightly larger cluster, Al5Bi, has 20 valence electrons and is another highly stable compact structure with a calculated large ionization potential of 6.51 eV and a large HOMO-LUMO gap of 1.15 eV. This cluster's stability is rooted in a Jellium electronic shell closing. The formation of stable species using aromatic bonding allows us to extend the idea of cluster-assembled materials built out of stable clusters with Jellium shell closings (superatoms) to include ones involving aromatic building blocks.
机译：对气相铋掺杂铝团簇的实验和理论研究表明，有两个特别稳定的团簇，即Al3Bi和Al5Bi。我们表明，它们的电子结构可以分别用芳香族模型和“杰利恩”模型来理解。负离子光解谱提供了AlnBi-（n = 1-5）阴离子中电子态的指纹，而理论研究则揭示了所涉及的电子轨道的性质。总的来说，该发现表明具有14个价电子的全金属Al3Bi团簇是环状平面结构，其计算出的大电离势为7.08 eV，低电子亲和力为1.41 eV，且两者之间的间隙为1.69 eV最高的占用和最低的未占用分子轨道（HOMO-LUMO间隙）。 Al3Bi簇具有让人联想到芳族系统的分子轨道，并且是中性簇，不需要抗衡离子或配体支持。稍大的簇Al5Bi具有20个价电子，是另一种高度稳定的致密结构，计算出的大电离势为6.51 eV，大的HOMO-LUMO间隙为1.15 eV。该群集的稳定性源于Jellium电子外壳的关闭。使用芳族键形成稳定的物种，使我们能够将由具有Jellium壳封闭物（超原子）的稳定簇形成的簇组装材料的概念扩展到包括涉及芳香族结构单元的材料。

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