The Dynamical Ensemble of the Posner Molecule Is Not Symmetric

Area of Science:

• Quantum Information Science
• Materials Science
• Biochemistry

Background:

• The Posner molecule, Ca9(PO4)6, has biochemical relevance.
• It is being investigated as a potential room-temperature qubit due to long-lived nuclear spin coherences.
• Previous studies often assumed high symmetry (S6) for the molecule's structure.

Purpose of the Study:

• To investigate the predominant structure of the Posner molecule at room temperature.
• To determine if the molecule's structure supports its proposed function as a qubit.
• To challenge the assumption of high symmetry in Posner molecule structural studies.

Main Methods:

• Utilized ab initio molecular dynamics simulations.
• Employed structural relaxation techniques.
• Analyzed thousands of individual molecular configurations.

Main Results:

• The Posner molecule predominantly adopts low-symmetry structures (Cs and C1) at room temperature.
• High-symmetry configurations (S6) are not the dominant structures.
• This finding contrasts with previous assumptions in the literature.

Conclusions:

• The molecule's predominant low-symmetry structure has significant implications for its viability as a qubit.
• The assumption of high symmetry in previous studies may be incorrect.
• Further research is needed to understand the quantum information processing capabilities of the Posner molecule.