Response of nanoparticle structure to different types of surface environments: Wide-angle x-ray scattering and molecular dynamics simulations

Hengzhong Zhang, Bin Chen, Yang Ren, Glenn A. Waychunas, Jillian F. Banfield

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36 Citations (Scopus)

Abstract

The structure of nanoparticles is nonstationary and changes in response to the surface environment where the nanoparticles are situated. Nanoparticle-environment interaction determines the nature of the structure change, an important consideration for evaluating subsequent environmental impact. In this work, we used ZnS nanoparticles to interact with surface environments that contain different inorganic salts, water, and organic molecules. From analysis of the pair-distribution function (PDF) derived from wide-angle x-ray scattering experiments, we found that a stronger surface interaction results in a thicker crystalline core and a thinner distorted shell, corresponding to PDF curves having larger peaks and more peaks at longer radial distances. Plane-wave electronic calculations were used to quantify the interaction strength. An analogous atomic view of the nanoparticle-environmental interactions and structures was provided by molecular dynamics simulations. The extent of response of the nanoparticle structure to various surface environments is used as a measure of the interaction strength between them.

Original languageEnglish
Article number125444
Number of pages6
JournalPhysical Review B
Volume81
Issue number12
DOIs
Publication statusPublished - 31 Mar 2010
Externally publishedYes

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