Trapping of H2− in aluminum hydride, Al4H14−

Autor:	Anil K. Kandalam, Kit H. Bowen, Boggavarapu Kiran
Rok vydání:	2021
Předmět:	Materials science Hydrogen Shell (structure) General Physics and Astronomy chemistry.chemical_element chemistry Chemical physics Metastability Molecule Density functional theory Physical and Theoretical Chemistry Boron Electron counting Stoichiometry
Zdroj:	The Journal of Chemical Physics. 155:121101
ISSN:	1089-7690 0021-9606
DOI:	10.1063/5.0066449
Popis:	Ever since our first experimental and computational identification of Al4H6 as a boron analog [X. Li et al., Science 315, 356 (2007)], studies on aluminum hydrides unveiled a richer pattern of structural motifs. These include aluminum-rich hydrides, which follow shell closing electron counting models; stoichiometric clusters (called baby crystals), which structurally correspond to the bulk alane; and more. In this regard, a mass spectral identification of unusually high intense peak of Al4H14−, which has two hydrogen atoms beyond stoichiometry, has remained mostly unresolved [X. Li et al., J. Chem. Phys. 132, 241103 (2010)]. In this Communication, with the help of global minima methods and density functional theory-based calculations, we identify the lowest energy bound structure with a unique Al–H–H–Al bonding. Our electronic structural analysis reveals that two Al2H6 units trap a transient, metastable H2−. In other words, three stable molecules, two Al2H6 and an H2, are held together by a single electron. Our studies provide a pathway to stabilize transient species by making them part of a more extensive system.
Databáze:	OpenAIRE
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