Charge Density Distribution and Bonding in Calcite
T. K. Thirumalaisamy, S. Saravanakumar, R. Saravanan
An attempt to characterize the bonding and visualization of charge density distribution in calcite is achieved. From the X-ray diffraction data sets the experimental charge density distribution and its derived properties in calcite are derived and analyzed using an aspherical atom based multipole model refinement and the maximum entropy method (MEM). The multipole analysis is done for the refinement of the population parameters. The topology of the charge density is analyzed and the critical points in the charge density are determined. The covalent nature of the bonding between C – O is revealed in the 3D, 2D MEM maps and also in the one-dimensional electron density profiles. The quantitative analysis of the bonding is done using the charge density profiles along the bond path. The density at bond critical point along the bonding direction is found to be around 1.7856 e/Å3 and 0. 0.4994 e/Å3 for C –O and Ca – O respectively.
Keywords
Charge Density, Planar CO3, Multipole, MEM
Published online 6/1/2016, 19 pages
DOI: 10.21741/9781945291036-10
Part of Novel Ceramic Materials
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