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Updated: Jun 7, 2026

Synthesis of a Thiol Building Block for the Crystallization of a Semiconducting Gyroidal Metal-sulfur Framework
Published on: April 9, 2018
Transition-metal-doped aluminum hydrides as building blocks for supramolecular assemblies
Jianjun Liu1, Jiamei Yu, Qingfeng Ge
1Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, Illinois 62901, United States.
Abstract:
Density functional theory calculations were carried out to characterize a series of transition-metal-doped aluminum hydrides, forming TMAl(n)H(2n) and TMAl(n)H(2n+1) (TM = Sc, Ti, V; n = 3,4), in either charged or neutral form. A new electron-counting rule for these clusters was formulated as PSEN (paired skeleton electron number) = 4n, which can characterize both closed-shell and open-shell clusters. On the basis of this electron-counting rule, the superatomic clusters such as TiAl(4)H(9) and TiAl(3)H(6) were identified and can be used to assemble supramolecular structures. Electronic structure analysis showed that three-centered TM-H-Al bonds largely contributed to the structural stability. Also, the spin state of a wide range of clusters in their ground state can be predicted by the electron-counting rule.
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