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Primeur weekly 2018-08-06

Focus

Univa's Navops launch product for Cloud bursting is breaking usage and performance records ...

Exascale supercomputing

Exascale Computing Project (ECP) names LLNL's Lori Diachin as new Deputy Director ...

Focus on Europe

High-resolution imaging of nanoparticle surface structures is now possible ...

Middleware

Univa announces collaboration with Sylabs Inc. and expanded support for Singularity container science ...

DDN reseller agreement with Tintri gives immediate support to Tintri customers ...

Fayetteville State University moves to Bright Cluster Manager 8.1 with help from Bright partner Data in Science to help take its Artificial Intelligence research to the next level ...

vScaler unlocks the benefits of virtualisation for GPU power users ...

Hardware

SDSC's Comet supercomputer extended into 2021 ...

BSC software makes Lenovo's new set of cooling technologies more energy efficient ...

MiTAC selects Mellanox BlueField System-on-Chip to accelerate their NVMe storage platforms ...

Mellanox introduces world's fastest Ethernet storage fabric controller ...

Cray reports second quarter 2018 financial results ...

Applications

Supercomputing the 'how' of chemical reactions ...

Preventing natural hazards from becoming societal disasters ...

Study of cardiac arrhythmia's is using high performance computing ...

UCF professor discovers a first-of-its-kind material for the quantum age ...

Memory-processing unit could bring memristors to the masses ...

Software framework designed to accelerate drug discovery wins IEEE International Scalable Computing Challenge ...

University at Buffalo's supercomputing facility awarded $2 million for economic development, PhD programme ...

The Cloud

How the Science Cloud could pay its way ...

Mirantis partners with Fujitsu to build supercomputer and wide-area distributed Cloud system for high performance computing at Hokkaido University ...

High-resolution imaging of nanoparticle surface structures is now possible

Left: High-resolution STM image of a silver nanoparticle of 374 silver atoms covered by 113 TBBT molecules. Right: a simulated STM image from one orientation of the particle. Centre: the atomic structure of the particle.3 Aug 2018 Helsinki - Using scanning tunnelling microscopy (STM), extremely high resolution imaging of the molecule-covered surface structures of silver nanoparticles is possible, even down to the recognition of individual parts of the molecules protecting the surface. This was the finding of joint research between China and Finland, led in Finland by Academy Professor Hannu Häkkinen of the University of Jyväskylä. The research was recently published in the prestigiousNature Communicationsseries and the publication was selected by the journal editors to the journal's monthly collection of highlighted papers.

Studying the surface structures of nanoparticles at atomic resolution is vital to understanding the chemical properties of their structures, molecular interactions and the functioning of particles in their environments. Experimental research on surface structures has long involved imaging techniques suitable for nanometer-level resolution, the most common of which are based on electron tunnelling, the above mentioned scanning tunnelling microscopy (STM), and atomic force microscopy (AFM) based on the measurement of small, atomic-scale forces.

However, achieving molecular resolution in imaging has proven highly challenging, for example because the curvature of the object to be imaged i.e. the nanoparticle's surface, is of the same order as the curvature of the scanning tip. Measurements are also sensitive to environmental disturbances, which may affect the thermal movement of molecules, for example.

The researchers used previously characterised silver nanoparticles, with a known atomic structure. The metal core of the particles has 374 silver atoms and the surface is protected by a set of 113 TBTT molecules. TBBT (tert-butyl-benzene thiol) is a molecule with three separate carbon groups on its end. The particle's outer surface has a total of 339 such groups. When this type of nano-particle sample was imaged at low temperatures in the STM experiment, clear sequential modulations were observed in the tunnelling current formed by the image. Similar modulations were noted when individual TBBT molecules were imaged on a flat surface.

Based on density functional theory (DFT), the simulations performed by Hannu Häkkinen's research team showed that each of the three carbon groups of the TBBT molecule provides its own current maximum in the STM image and that the distances between the maxima corresponded to the STM measurement results. This confirmed that measurement was successful at sub-molecular level. The simulations also predicted that accurate STM measurement can no longer be successful at room temperature, as the thermal movement of the molecules is so high that the current maxima of individual carbon groups blend into the background.

"This is the first time that STM imaging of nanoparticle surface structures has been able to 'see' the individual parts of molecules. Our computational work was important to verifying the experimental results. However, we wanted to go one step further. As the atomic structure of particles is well known, we had grounds for asking whether the precise orientation of the imaged particle could be identified using simulations", stated Hannu Häkkinen, describing the research.

To this end, Hannu Häkkinen's group computed a simulated STM image of the silver particle from 1,665 different orientations and developed a pattern recognition algorithm to determine which simulated images best matched the experimental data.

"We believe that our work demonstrates a new useful strategy for the imaging of nanostructures. In the future, pattern recognition algorithms and artificial intelligence based on machine learning will become indispensable to the interpretation of images of nanostructures. Our work represents the first step in that direction. That's why we have also decided to openly distribute the pattern recognition software we had developed to other researchers", stated Hannu Häkkinen.

The nanoparticle synthesis was performed in Xiamen University by Professor Nanfeng Zheng's research group and the STM measurements were carried out at Dalian Institute of Chemical Physics under the direction of Professor Zhibo Man. PhD student Sami Kaappa and senior researcher Sami Malola from Professor Häkkinen's group performed the calculations for the project. The research of Professor Häkkinen's group is in receipt of funding from the AIPSE programme of the Academy of Finland. The CSC - IT Center for Science in Finland and the Barcelona Supercomputing Center provided the resources for all simulations requiring high-power computing. The Barcelona simulations were part of the NANOMETALS project supported by the PRACE organisation.

Qin Zhou, Sami Kaappa, Sami Malola, Hui Lu, Dawei Guan, Yajuan Li, Haochen Wang, Zhaoxiong Xie, Zhibo Ma, Hannu Häkkinen, Nanfeng Zheng Xueming Yang & Lansun Zheng are the authors of the paper titled " Real-space imaging with pattern recognition of a ligand-protected Ag374 nanocluster at sub-molecular resolution ". The paper has been published in
Source: Academy of Finland

Back to Table of contents

Primeur weekly 2018-08-06

Focus

Univa's Navops launch product for Cloud bursting is breaking usage and performance records ...

Exascale supercomputing

Exascale Computing Project (ECP) names LLNL's Lori Diachin as new Deputy Director ...

Focus on Europe

High-resolution imaging of nanoparticle surface structures is now possible ...

Middleware

Univa announces collaboration with Sylabs Inc. and expanded support for Singularity container science ...

DDN reseller agreement with Tintri gives immediate support to Tintri customers ...

Fayetteville State University moves to Bright Cluster Manager 8.1 with help from Bright partner Data in Science to help take its Artificial Intelligence research to the next level ...

vScaler unlocks the benefits of virtualisation for GPU power users ...

Hardware

SDSC's Comet supercomputer extended into 2021 ...

BSC software makes Lenovo's new set of cooling technologies more energy efficient ...

MiTAC selects Mellanox BlueField System-on-Chip to accelerate their NVMe storage platforms ...

Mellanox introduces world's fastest Ethernet storage fabric controller ...

Cray reports second quarter 2018 financial results ...

Applications

Supercomputing the 'how' of chemical reactions ...

Preventing natural hazards from becoming societal disasters ...

Study of cardiac arrhythmia's is using high performance computing ...

UCF professor discovers a first-of-its-kind material for the quantum age ...

Memory-processing unit could bring memristors to the masses ...

Software framework designed to accelerate drug discovery wins IEEE International Scalable Computing Challenge ...

University at Buffalo's supercomputing facility awarded $2 million for economic development, PhD programme ...

The Cloud

How the Science Cloud could pay its way ...

Mirantis partners with Fujitsu to build supercomputer and wide-area distributed Cloud system for high performance computing at Hokkaido University ...