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Posner molecules: from atomic structure to nuclear spins

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Abstract

We investigate “Posner molecules”, calcium phosphate clusters with chemical formula Ca9(PO4)6. Originally identified in hydroxyapatite, Posner molecules have also been observed as free-floating molecules in vitro. The formation and aggregation of Posner molecules have important implications for bone growth, and may also play a role in other biological processes such as the modulation of calcium and phosphate ion concentrations within the mitochondrial matrix. In this work, we use a first-principles computational methodology to study the structure of Posner molecules, their vibrational spectra, their interactions with other cations, and the process of pairwise bonding. Additionally, we show that the Posner molecule provides an ideal environment for the six constituent 31P nuclear spins to obtain very long spin coherence times. In vitro, the spins could provide a platform for liquid-state nuclear magnetic resonance quantum computation. In vivo, the spins may have medical imaging applications. The spins have also been suggested as “neural qubits” in a proposed mechanism for quantum processing in the brain.

Graphical abstract: Posner molecules: from atomic structure to nuclear spins

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Publication details

The article was received on 16 Nov 2017, accepted on 23 Jan 2018 and first published on 23 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP07720C
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    Posner molecules: from atomic structure to nuclear spins

    M. W. Swift, C. G. Van de Walle and M. P. A. Fisher, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C7CP07720C

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