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Mapping Nanostructure: A Systematic Enumeration of Nanomaterials by Assembling Nanobuilding Blocks at Crystallographic Positions

Sayle, Dean C., Seal, Sudipta, Wang, Zhongwu, Mangili, Benoit, Price, David, Karakoti, Ajay S., Kuchibhatla, Satyanarayana V. T. N., Hao, Quan, Mobus, Gunter, Xu, Xiaojing, and others. (2008) Mapping Nanostructure: A Systematic Enumeration of Nanomaterials by Assembling Nanobuilding Blocks at Crystallographic Positions. ACS Nano, 2 (6). pp. 1237-1251. ISSN 1936-086X. (doi:10.1021/nn800065g) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:40488)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
http://dx.doi.org/10.1021/nn800065g

Abstract

Nanomaterials synthesized from nanobuilding blocks promise size-dependent properties, associated with individual nanoparticles, together with collective properties of ordered arrays. However, one cannot position nanoparticles at specific locations; rather innovative ways of coaxing these particles to self-assemble must be devised. Conversely, model nanoparticles can be placed in any desired position, which enables a systematic enumeration of nanostructure from model nanobuilding blocks. This is desirable because a list of chemically feasible hypothetical structures will help guide the design of strategies leading to their synthesis. Moreover, the models can help characterize nanostructure, calculate (predict) properties, or simulate processes. Here, we start to formulate and use a simulation strategy to generate atomistic models of nanomaterials, which can, potentially, be synthesized from nanobuilding block precursors. Clearly, this represents a formidable task because the number of ways nanoparticles can be arranged into a superlattice is infinite. Nevertheless, numerical tools are available to help build nanoparticle arrays in a systematic way. Here, we exploit the “rules of crystallography” and position nanoparticles, rather than atoms, at crystallographic sites. Specifically, we explore nanoparticle arrays with cubic, tetragonal, and hexagonal symmetries together with primitive, face centered cubic and body centered cubic nanoparticle “packing”. We also explore binary nanoparticle superlattices. The resulting nanomaterials, spanning CeO2, Ti-doped CeO2, ZnO, ZnS, MgO, CaO, SrO, and BaO, comprise framework architectures, with cavities interconnected by channels traversing (zero), one, two and three dimensions. The final, fully atomistic models comprise three hierarchical levels of structural complexity: crystal structure, microstructure (i.e., grain boundaries, dislocations), and superlattice structure.

Item Type: Article
DOI/Identification number: 10.1021/nn800065g
Uncontrolled keywords: molecular dynamics; nanobuilding blocks; crystallography; mesostructure; oxide; atomistic model; nanostructure; X-ray diffraction; electron microscopy
Subjects: Q Science
Q Science > QC Physics
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Stewart Brownrigg
Date Deposited: 07 Mar 2014 00:05 UTC
Last Modified: 16 Nov 2021 10:15 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/40488 (The current URI for this page, for reference purposes)

University of Kent Author Information

Sayle, Dean C..

Creator's ORCID: https://orcid.org/0000-0001-7227-9010
CReDIT Contributor Roles:

Sayle, T.X.T..

Creator's ORCID:
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