Electronic structure and chemical boning in nonstoichiometric molecules: Al3X2−(X=C,Si,Ge). A photoelectron spectroscopy and ab initio study

The electronic and molecular structure of a series of nonstoichiometric pentaatomic species, Al3X2−(X=C,Si,Ge) and their corresponding neutrals, have been studied by photoelectron spectroscopy and ab initio calculations. Well-resolved photodetachment transitions were observed for all three species and were compared with the calculations. Al3C2− was found to have a C2v(1A1) global minimum with an Al− ion coordinated to the CC triple bond in a quasi-linear AlCCAl molecule. Al3Si2− and Al3Ge2− were found to be different from the isoelectronic Al3C2− anion. They each have an almost planar trapezium global minimum structure with several low-lying isomers. The quasi-planarity of Al3Si2− and Al3Ge2− was understood by comparison with the previously known SiAl4− planar molecule.

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