Quigley, David and Rodger, P. Mark (2008) Free energy and structure of calcium carbonate nanoparticles during early stages of crystallization. Journal of Chemical Physics, Vol.128 (No.22). article no. 221101 . doi:10.1063/1.2940322

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Abstract

We introduce a metadynamics based scheme for computing the free energy of nanoparticles as a function of their crystalline order. The method is applied to small nanoparticles of the biomineral calcium carbonate to determine the preferred structure during early stages of crystal growth. For particles 2 nm in diameter, we establish a large energetic preference for amorphous particle morphologies. Particles with partial crystalline order consistent with vaterite are also observed with substantially lower probability. The absence of the stable calcite phase and stability of the amorphous state support recent conjectures that calcite formation starts via the deposition of amorphous calcium carbonate. (C) 2008 American Institute of Physics.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics Q Science > QD Chemistry
Divisions:	Faculty of Science > Chemistry Faculty of Science > Computer Science Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Crystallization, Calcium carbonate, Nanoparticles, Molecular dynamics -- Computer simulation, Crystal growth
Journal or Publication Title:	Journal of Chemical Physics
Publisher:	American Institute of Physics
ISSN:	0021-9606
Official Date:	14 June 2008
Dates:	Date Event 14 June 2008 Published
Volume:	Vol.128
Number:	No.22
Number of Pages:	4
Page Range:	article no. 221101
DOI:	10.1063/1.2940322
Status:	Peer Reviewed
Publication Status:	Published

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