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Transition Metal Doped Boron Clusters: Structure and Bonding of BnM2 Cycles and Tubes

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Clusters

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 23))

Abstract

This chapter consists of a review on the geometric, electronic structure and chemical bonding in a number of small boron clusters doped by two transition metal elements. First-row transition metals introduce not only new class of boron clusters but also particular growth patterns. In the bimetallic cyclic motif, the two metals are vertically coordinated to the planar Bn strings along the symmetry axis. The same M–M axis persist in double ring tubular forms. A bimetallic configuration model has been used to rationalize the electronic structure and stability for both bimetallic cyclic and tubular boron clusters. The anti-bonding π* and δ* MOs of dimeric metals enjoy stabilizing interactions with the B7, B8 strings and B14 double ring, thus inducing an enhanced stability for the doped cluster. Formation of bimetallic tube requires the occupancy of the molecular orbital configuration of [(σ4s)2 (π)4 (π*)4 (δ)4 (σ3d)2 (δ*)4]. At least 20 electrons are thus needed to populate the electron shell. However, there is no fixed electron count, but this rather depends on the nature of the metallic dopants.

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Acknowledgments

We sincerely thank the Department of Science and Technology of Ho Chi Minh City, Vietnam, for supporting our work at ICST. We are indebted to KU Leuven Research Council (GOA program) and Flemish Fund for Scientific Research (FWO-Vlaanderen).

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Authors and Affiliations

  1. Institute for Computational Science and Technology (ICST), Ho Chi Minh City, Vietnam

    Hung Tan Pham

  2. Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001, Leuven, Belgium

    Minh Tho Nguyen

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  1. Hung Tan Pham
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  2. Minh Tho Nguyen
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Correspondence to Minh Tho Nguyen .

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Editors and Affiliations

  1. Department of Chemistry, University of Leuven, Leuven, Belgium

    Minh Tho Nguyen

  2. Department of chemistry and physics, McNeese State University, Lake Charles, Louisiana, USA

    Boggavarapu Kiran

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Pham, H.T., Nguyen, M.T. (2017). Transition Metal Doped Boron Clusters: Structure and Bonding of BnM2 Cycles and Tubes. In: Nguyen, M., Kiran, B. (eds) Clusters. Challenges and Advances in Computational Chemistry and Physics, vol 23. Springer, Cham. https://doi.org/10.1007/978-3-319-48918-6_6

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