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Ag4超原子在超原子分子中的SP3杂化特性
闫丽娟,程龙玖*,杨金龙*
作者单位E-mail
闫丽娟 中国科学技术大学合肥微尺度物质科学国家实验室合肥230026  
程龙玖* 安徽大学化学系合肥 230601 clj@ustc.edu 
杨金龙* 中国科学技术大学合肥微尺度物质科学国家实验室合肥230026中国科学技术大学量子信息和量子科技前沿协同创新中心合肥230026 jlyang@ustc.edu.cn 
摘要:
为了研究和原子类似的超原子也能用来组建分子和材料的这一特性,以正四面体的Ag4团簇为例构建了一系列的超原子分子Ag4X4(X=H,Li,Na,K,Cu,Ag,Au以及F,Cl,Br). 基于超级价键模型,可以将正四面体的Ag4团簇视为4电子的超原子,通过比较Ag4和C组成的代表分子Ag4X4(X=Au,Cl)和CX4(X=H,Cl)的成键模式和分子轨道,可以发现Ag4超原子与sp3杂化的C原子相似.能量计算显示超原子分子是稳定的,大能隙和高芳香性也进一步证实了它们的稳定性.
关键词:  超原子,幻数,超级价键,束缚能,芳香性
DOI:10.1063/1674-0068/28/cjcp1505105
分类号:
基金项目:
SP3-Hybridization Feature of Ag4 Superatom in Superatomic Molecules
Li-juan Yan,Long-jiu Cheng*,Jin-long Yang*
Abstract:
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.
Key words:  Superatom, Magic numbers, Super valence bond, Binding energy, Aromaticity