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https://dspace.ctu.edu.vn/jspui/handle/123456789/12610
Title: | Geometry and bonding of small binary boron-aluminum clusters BnAln(n = 1–7): Electron donation and interlocking aromaticit |
Authors: | Đặng, Thị Tuyết Mai Nguyen, Minh Tam Nguyen, Minh Tho Pham, Tan Hung |
Issue Date: | 2018 |
Series/Report no.: | Chemical Physics Letters;714 .- p. 87-93 |
Abstract: | Binary BnAln clusters (n = 1–7) were investigated using both DFT/TPSSh and G4 calculations. B and Al atoms do not mix together but prefer to be assembled in two separated but interacting Bn and Aln components. Large electron donation from Al to B atoms induces a donor-acceptor stabilization. Planar B₃Al₃ is a σ aromatic compound. B₄Al₄ exhibits two aromatic electron flows that are interlocking in two perpendicular planes and circulate independently. The B₇Al₇ cluster appears as a double layer structure and this suggests formation of Bn and Aln layers in larger clusters connected by electrostatic interactions. |
URI: | http://dspace.ctu.edu.vn/jspui/handle/123456789/12610 |
Appears in Collections: | Tạp chí quốc tế |
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