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A Combined Theoretical and Photoelectron Spectroscopy Study of Al 3 H n − ( n =1–9) clusters
Author(s) -
Xu Jing,
Zhang Xinxing,
Wang Haopeng,
Fu Lijuan,
Li Xiang,
Grubisic Andrej,
Harris Rachel M.,
Eichhorn Bryan,
Gantefoer Gerd,
Ding Yihong,
Kiran Boggavarapu,
Kandalam Anil K.,
Bowen Kit H.
Publication year - 2021
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.202100206
Subject(s) - x ray photoelectron spectroscopy , crystallography , moiety , stoichiometry , ring (chemistry) , chemistry , hydrogen atom , homo/lumo , atom (system on chip) , electron affinity (data page) , hydrogen , molecule , stereochemistry , group (periodic table) , nuclear magnetic resonance , physics , organic chemistry , computer science , embedded system
Combined photoelectron spectroscopic experiments and computational studies have been performed on Al 3 H n − ( n =1–9) clusters. Three modes of hydrogen bonding to the Al 3 moiety have been observed: terminal, bridging, and capping. Among various hydrides, Al 3 H 5 − and Al 3 H 8 − clusters have highest HOMO‐LUMO gap and largest electron affinity, respectively. Our studies indicate that as the number of hydrogen atoms increase the presence of AlH 2 groups, representing the tetrahedral coordination of the Al atom, which in turn led to the stoichiometric ring structure.