Mondal, Swastik (2017) Charge Transfer and Fractional Bonds in Stoichiometric Boron Carbide. Chemistry of Materials, 29 (15). pp. 6191-6194. ISSN 0897-4756

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Based on an electron-density study using high-resolution single-crystal synchrotron X-ray diffraction data, a new bonding model for boron carbide (B13C2) has been proposed that is consistent with its chemical and physical properties. Analysis of the electron density with the aid of Bader’s quantum theory of atoms in molecule reveals an unprecedented electron-deficient inter-cluster bond in B13C2, whereby charge transfer between the constituent structural units of B13C2, namely from the CBC chains to the icosahedral B12 clusters, occurs. The bonding model explains why boron carbide and related boron-rich materials preserve the same crystal structure over a wide range of compositions, and indicates how the properties of boron carbide can be tuned for improved applications.

Item Type: Article
Subjects: Engineering Materials
Divisions: Sensor and Actuator
Depositing User: Bidhan Chaudhuri
Date Deposited: 21 Sep 2017 05:32
Last Modified: 21 Sep 2017 05:32

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