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First-Principles Study of the Effect of Organic Ligands on the Crystal Structure of CdS Nanoparticles

Shanavas, KV and Sharma, Surinder M and Dasgupta, I and Nag, Angshuman and Hazarika, Abhijit and Sarma, DD (2012) First-Principles Study of the Effect of Organic Ligands on the Crystal Structure of CdS Nanoparticles. In: Journal of Physical Chemistry C, 116 (11). pp. 6507-6511.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp2079428

Abstract

We show with the aid of first-principles electronic structure calculations that suitable choice of the capping ligands may be an important control parameter for crystal structure engineering of nanoparticles. Our calculations on CdS nanocrystals reveal that the binding energy of model trioctylphosphine molecules on the (001) facets of zincblende nanocrystals is larger compared to that on wurtzite facets. Similarly, the binding energy of model cis-oleic acid is found to be dominant for the (10 (1) over bar0) facets of wurtzite structure. As a consequence, trioctylphosphine as a capping agent stabilizes the zincblende structure while cis-oleic acid stabilizes the wurtzite phase by influencing the surface energy, which has a sizable contribution to the energetics of a nanocrystal. Our detailed analysis suggests that the binding of molecules on the nanocrystalline facets depends on the surface topology of the facets, the coordination of the surface atoms where the capping molecule is likely to attach, and the conformation of the capping molecule.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to American Chemical Society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 17 Apr 2012 11:33
Last Modified: 17 Apr 2012 11:33
URI: http://eprints.iisc.ernet.in/id/eprint/44300

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