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  • Title: On the way to the highest coordination number in the planar metal-centred aromatic Ta©B10- cluster: evolution of the structures of TaB(n)- (n = 3-8).
    Author: Li WL, Ivanov AS, Federič J, Romanescu C, Černušák I, Boldyrev AI, Wang LS.
    Journal: J Chem Phys; 2013 Sep 14; 139(10):104312. PubMed ID: 24050349.
    Abstract:
    The structures and chemical bonding of TaB(n)(-) (n = 3-8) clusters are investigated systematically to elucidate the formation of the planar metal-centred aromatic borometallic cluster, Ta©B10(-) (the © sign is used to designate the central position of the doped atom in monocyclic structures in M©B(n)-type planar clusters), which was found previously to have the highest coordination number for a metal atom in a planar geometry. Photoelectron spectroscopy is combined with ab initio calculations to determine the global minima of the TaB(n)(-) clusters. We find that from TaB3(-) to TaB5(-) the boron atoms nucleate around the central Ta atom to form fan-like structures. A structural transition occurs at TaB6(-), which is found to have a hexagonal structure, but with a boron atom in the centre and the Ta atom on the periphery. TaB7(-) is shown to have a three-dimensional boat-like structure, which can be viewed as a Ta atom coordinated to an elongated B7 cluster from above. The global minimum of the TaB8(-) cluster is found to be pyramidal with the Ta atom interacting with a B8 monocyclic ring. Starting from this structure, additional boron atoms simply enlarge the boron ring to form the slightly pyramidal TaB9(-) cluster and eventually the perfectly planar Ta-centred B10-ring aromatic cluster, Ta©B10(-). It is shown that boron atoms do not nucleate smoothly around a Ta atom on the way to the decacoordinated Ta©B10 (-) molecular wheel, but rather the competition between B-B interactions and Ta-B interactions determines the most stable structures of the smaller TaB(n)(-) (n = 3-8) clusters.
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