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Absent Diamond-to-β-Sn Phase Transition for Carbon: Quantum Chemical Topology Approach

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Matthies,  Olga
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin,  Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Kohout,  Miroslav
Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Matthies, O., Grin, Y., & Kohout, M. (2017). Absent Diamond-to-β-Sn Phase Transition for Carbon: Quantum Chemical Topology Approach. ChemistrySelect, 2(25), 7659-7669. doi:10.1002/slct.201700828.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002D-F5A0-9
Abstract
Several quantum chemical topology indicators (bond paths, electron density values at bond critical points, delocalization indices, interaction energies, electron localizability indicator) are used to describe the change in the bonding situation during the pressure-induced cd -> beta-Sn phase transition for the group IV elements C, Si, Ge and Sn. To understand the absence of the cd -> beta-Sn transition for carbon, we utilize the criteria of structural stability based on the electron density and electron localizability indicator.