Geometrically frustrated interactions drive structural complexity in amorphous calcium carbonate.

ABSTRACT: Amorphous calcium carbonate is an important precursor for biomineralization in marine organisms. Key outstanding problems include understanding the structure of amorphous calcium carbonate and rationalizing its metastability as an amorphous phase. Here we report high-quality atomistic models of amorphous calcium carbonate generated using state-of-the-art interatomic potentials to help guide fits to X-ray total scattering data. Exploiting a recently developed inversion approach, we extract from these models the effective Ca⋯Ca interaction potential governing the structure. This potential contains minima at two competing distances, corresponding to the two different ways that carbonate ions bridge Ca²⁺-ion pairs. We reveal an unexpected mapping to the Lennard-Jones-Gauss model nor

SUBMITTER: Nicholas TC 

PROVIDER: S-EPMC10774122 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature