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Ab initio molecular dynamics simulations of the cooperative adsorption of Hydrazine and water on copper surfaces: implications for shape control of nanoparticles

Daff, Thomas D. and de Leeuw, Nora Henriette (2011) Ab initio molecular dynamics simulations of the cooperative adsorption of Hydrazine and water on copper surfaces: implications for shape control of nanoparticles. Chemistry of Materials 23 (11), pp. 2718-2728. ISSN 0897-4756.

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Official URL: http://dx.doi.org/10.1021/cm103164w

Abstract

We have used density functional theory and ab initio molecular dynamics simulations to pursue an accurate description of the hydrazine–water system adsorbed on low-index surfaces of copper. Experimental evidence suggests that shape control in the reverse micelle synthesis of nanoparticles may be affected by differences in interactions of the reducing agent (hydrazine) with the surfaces. First, we have modeled the competitive adsorption of single molecules of water and hydrazine from the gas phase, which, however, shows no preference for selective adsorption. Subsequent molecular dynamics simulations of a system of hydrazine cooperatively adsorbed with a hydration shell reveals a strong influence on the adsorption behavior from the network of hydrogen bonding. A comparison of the thermodynamics of simulations with and without hydrazine adsorbed at the surface suggests that hydrazine will adsorb on the (111) surface but not on the (100) surface. These findings explain the experimental crystal shapes induced by reducing agent through a mechanism of binding to and accelerating the growth of the (111) faces.

Item Type: Article
Keyword(s) / Subject(s): surface and interfacial phenomena, theory and modeling, molecular crystals
School or Research Centre: Birkbeck Schools and Research Centres > School of Science > Biological Sciences
Depositing User: Administrator
Date Deposited: 17 Aug 2011 09:44
Last Modified: 17 Apr 2013 12:21
URI: http://eprints.bbk.ac.uk/id/eprint/4060

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