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Publication Detail
Ab Initio Molecular Dynamics Simulations of the Cooperative Adsorption of Hydrazine and Water on Copper Surfaces: Implications for Shape Control of Nanoparticles
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Daff TD, de Leeuw NH
  • Publisher:
    AMER CHEMICAL SOC
  • Publication date:
    14/06/2011
  • Pagination:
    2718, 2728
  • Journal:
    CHEM MATER
  • Volume:
    23
  • Issue:
    11
  • Print ISSN:
    0897-4756
  • Language:
    EN
  • Keywords:
    surface and interfacial phenomena, theory and modeling, molecular crystals, DENSITY-FUNCTIONAL THEORY, VAN-DER-WAALS, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, REVERSE MICELLES, METAL-SURFACES, BASIS-SET, NANOCRYSTALS, SIZE, 1ST-PRINCIPLE
  • Addresses:
    Daff, TD
    Univ London Birkbeck Coll
    Sch Crystallog
    London
    WC1E 7HX
    England
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.
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