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The Synthesis of [Sn10(Si(SiMe3)3)4]2- Using a Metastable Sn(I) Halide Solution Synthesized via a Co-condensation Technique
Published on: November 28, 2016
Boron-substituted aluminum clusters B3Al n-3 +/0/- (n = 3-21): stability, halogen properties and ring current
Bao-Ngan Nguyen-Ha1,2, Quang Huy Ho3, Nguyen Minh Tam4,5
1Faculty of Chemical Engineering, Ho Chi Minh City University of Technology (HCMUT) 268 Ly Thuong Kiet Street, Dien Hong Ward Ho Chi Minh City Vietnam nhbngan.sdh232@hcmut.edu.vn phmphuong@hcmut.edu.vn.
Abstract:
Boron-substituted aluminum clusters B3Al n-3 +/0/- with n = 3-21 in three charge states are systematically investigated using density functional theory (DFT) computations using the TPSSh functional and 6-311+G(d) basis set. Low-energy structures of B3Al n-3 +/0/- clusters are constructed around a stable boron trimer, while Al atoms are progressively built surrounding the framework. An exohedral-to-endohedral transition occurs when the framework reaches thirteen Al atoms, and a triangle-to-line rearrangement of the B3 unit is observed at eighteen Al atoms for the neutral and cationic series. Such a transformation is suppressed for the anions due to the exceptional stabilization of the cyclic B3 - anion. Thermodynamic analysis shows that B3 incorporation tends to enhance the stability of the Al frameworks in all charge states, with the B3Al n-3 - anions being the most stable overall. Pronounced electron affinity EAa maxima are observed for B3Al10, B3@Al13 and B3@Al16 (∼3.0-3.1 eV), indicating that a quasi-halogen behaviour is retained even with slightly smaller EAa. These EAa reflect a strong tendency to accept additional electron(s) to reach closed-shell configurations in some magic clusters, namely [(1S)2(1P)6(2S)2(1D)10(2P)6(1F)14] for B3Al10 -, [(1S)2(1P)6(1D)10(1F)14(2S)2(2P)6(2D)10(3S)2(3P)6] for B3@Al16 -, and [(1S)2(1P)6(1D)10(1F)14(2S)2(2P)6(2D)10] for B3@Al13 2-. Polarized Al δ+-B δ- interactions are identified with electron transfer from Al to the B3 dopant, and multicenter delocalized bonding supports an aromatic stabilization across the framework due to the isovalent character of both B and Al elements. Coherent electron dynamics calculations predict a pronounced circulating ring current for the linear-B3 unit, which is strongly enhanced when the full p-orbital set (p x , p y and p z ) is included.
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