English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Aberration-corrected scanning electron microscopy (AC-STEM) can providevaluable information on the atomic structure of nanoclusters, an essentialinput for gaining an understanding of their physical and chemical properties. Asystematic method is presented here for the extraction of atom coordinates froman AC-STEM image in a way that is general enough to be applicable to irregularstructures. The two-dimensional information from the image is complemented withan approximate description of the atomic interactions so as to construct athree-dimensional structure and, at a final stage, the structure is refinedusing electron density functional theory (DFT) calculations. The method isapplied to an AC-STEM image of Au55. Analysis of the local structure shows thatthe cluster is a combination of a part with icosahedral structure elements anda part with local atomic arrangement characteristic of crystal packing,including a segment of a flat surface facet. The energy landscape of thecluster is explored in calculations of minimum energy paths between the optimalfit structure and other candidates generated in the analysis. This reveals lowenergy barriers for conformational changes, showing that such transitions canoccur on laboratory timescale even at room temperature and lead to largechanges in the AC-STEM image. The paths furthermore reveal additional clusterconfigurations, some with lower DFT energy and providing nearly as good fit tothe experimental image.

From AC-STEM Image to 3D Structure: A Systematic Analysis of Au55 nanocluster