Metadata of CSIR Papers
View Archive Info| Field | Value | |
| Creator |
Singh, A
Sen, A Ganguly, B |
|
| Subject |
Biochemistry & Molecular Biology; Computer Science; Crystallography; Mathematical & Computational Biology
|
|
| Description |
The influence of Cd(2+) on the morphology of sodium chloride has been investigated with Density functional methods. The preferential interactions of Cd(2+) ion with the (1 1 1) surface of NaCl support the observed octahedron morphology of NaCl. The calculations were performed both in the gas phase and aqueous phase using continuum model (COSMO). We have examined the interaction of Cd(2+) with various surface sites of sodium chloride such as, flat face, steps and kinks. The stabilization of {1 1 1} NaCl surface by mixed Cd(2+) ion and explicit water molecules in the ratio of (1:3) is in agreement with the SXRD results (Surf. Sci. 599 (2005) 196 [17]). The Cd(2+) ion prefers to interact with {1 0 0} surface of NaCl by surrounding with water molecules, whereas, the mixed layer formation on {1 1 1} is not specific in nature. The interaction of CdCl(2) with the surface of sodium chloride is ineffective to induce this phenomenon. (C) 2009 Elsevier Inc. All rights reserved.
|
|
| Publisher |
ELSEVIER SCIENCE INCNEW YORK360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
|
|
| Date |
2011-09-20T12:03:28Z
2011-09-20T12:03:28Z 2010 |
|
| Type |
Article
|
|
| Identifier |
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
1093-3263 http://hdl.handle.net/123456789/12342 |
|
| Language |
English
|
|