A photoelectron spectroscopy and ab initio study of the structuresand chemical bonding of the B25â‹TM cluster
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A combined photoelectron spectroscopy and ab initio study of the quasi-planar B24(-) cluster.
The structure and chemical bonding of the 24-atom boron cluster are investigated using photoelectron spectroscopy and ab initio calculations. The joint experimental and theoretical investigation shows that B24(-) possesses a quasi-planar structure containing fifteen outer and nine inner atoms with six of the inner atoms forming a filled pentagonal moiety. The central atom of the pentagonal moie...
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متن کاملA photoelectron spectroscopy and ab initio study of the structures and chemical bonding of the B25(-) cluster.
Photoelectron spectroscopy and ab initio calculations are used to investigate the structures and chemical bonding of the B25(-) cluster. Global minimum searches reveal a dense potential energy landscape with 13 quasi-planar structures within 10 kcal/mol at the CCSD(T)/6-311+G(d) level of theory. Three quasi-planar isomers (I, II, and III) are lowest in energy and nearly degenerate at the CCSD(T...
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