WASP@N


Database of published atomic structures of nanoclusters
 
UCL Online >> Chemistry >> MC@KLB >> WASP@N HIVE
Webmaster: Dr Scott Woodley

Welcome to the homepage for our database of published atomic structures of nanoclusters.

WASP@N, or more specifically the Web Assisted Structure Prediction at the Nanoscale, is the name of our EPSRC five-year funded project (grant number EP/I03014X). In this project, we intend to develop a linked nanoscale structure prediction code (WASP@N) and web-interfaced database (HIVE) aimed at generating and archiving structural models of nanoclusters.

HIVE: A searchable web database of published atomic structures for nanoclusters.
Currently the general public can either: (a) search the database for a match (based on connectivity) to an atomic structure they have uploaded; (b) display an example set of published atomic structures; and (c) click on any results found from (a) or (b) to bring up additional properties for that nanocluster as well as a hyperlink to publication and an image of the nanocluster that can be rotated. Option (a) will enable registered and non-registered members to check whether their atomic structure is a possible "new discovery" or whether it already exists (at least in our database) and in this case return details including the DOI for the publication that contains the match.
Registered members have access to a more general search form that enables more extensive options and the ability to download results (e.g. as xyz files). Automation of the registration process is in the testing phase at our sister site and will become available here mid-Summer 2015. At present, the database contain nanoclusters already published by us, although we hope that other authors will contribute their data (If interested in uploading nanocluster data for your publications, once registered, please contact Scott M Woodley who can allow access to the upload webpages).

       

INVESTIGATORS:
  Software



Database


Data/Users




Energy Modules

   Scott M Woodley
Alexey A Sokol
Tomas Lazauskas

Adam Carter
Malcolm Illingworth

Martijn Zwijnenburg
Roy L Johnston
Stefan T Bromley
Joseph J BelBruno

Volker Blum
Julian D Gale
 University College London, UK



EPCC, University of Edinburgh, UK


University College London, UK
University of Birmingham, UK
University of Barcelona, Spain
Dartmouth College, USA

Duke University, USA
Curtin University, Australia
  

PUBLICATIONS:

Below we list a subset of publications that we have extracted nanoclusters from in the first incarnation of the HIVE. This includes (XY)n atomic structures, n = 1 to 12, that were obtained using the KLMC software (reference 1) and (XY2)n atomic structures (reference 2) that were initially generated for (TiO2)n (reference 3).

1. Structure prediction of nanoclusters; a direct or a pre-screened search on the DFT energy landscape?, M. R. Farrow, Y. Chow and S. M. Woodley, Phys. Chem. Chem. Phys., 2014, 16(39), pp 21119-21134, DOI: 10.1039/c4cp01825g
2. Properties of small TiO2, ZrO2 and HfO2 nanoparticles, S. M. Woodley, S. Hamad, J. A. Mejias and C. R. A. Catlow, J. Mat. Chem., 2006, 16(20), pp 1927-1933, DOI: 10.1039/b600662k
3. Structure and stability of small TiO2 nanoparticles, S. Hamad,C. R. A. Catlow, S. M. Woodley, S. Lago and J. A. Mejias, J. Phys. Chem. B, 2005, 109(33), pp 15741-15748, DOI: 10.1021/jp0521914

FINANCIAL SUPPORT:

We are grateful for EPSRC support.



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