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Nanochemistry:

- Functionalization of nanotubes
- Organiic synthesis
- Polyelectrolytes
- TEM imaging

Environmental chemistry:

- Analysis of pollutants
- Purification methods
- Soil and water samples

 

Research Areas

- Toxicology
- Energy Sciences
- Pollution dynamics
- Water pollution circulation
- Life cycle of pollutants
- Heavy Metals
- Molecular interactions
- Environmental remediation
- Waste management
- Exotic Materials

 

 

Fjordforsk A.S. Midtun, 6894 Vangsnes, Norway.
Org.nr: 911659654 | www.fjordforsk.no

Quantum chemical effects from growth of advanced materials and surfaces.

 

Collaborating Institute: Scientific Computing & Modelling NV, Vrije Universiteit, Theoretical Chemistry , 1081 HV Amsterdam, The Netherlands

Project duration: 2015 -

Project description:

Advanced materials and surfaces are key components in nanotechnology, and are used for a variety of functions such as superhydrophobicity, high-frequency scattering, magnetic properties, ultrafast thermal conductance and other features attributed to the supramolecular chemistry of the inherent nanosized systems. Earth oxides are a group of materials with known catalytic effects in nanocrystalline formats, which can be applied towards dehydrohalogenation and rapid transformation of halogenated molecular species in surfaces and coatings. The electronic and catalytic properties of earth oxides in nanocrystalline form are however not fully understood, and as nanocrystalline species behave differently from bulk material, the catalytic and reactive properties of earth oxides as advanced surfaces are of great interest to scientific scrutinity and are highly relevant to nanofabrication, nanomaterials and the physical and chemical activity of advanced materials. This project applies the strength of quantum mechanics to study the electronic effects of growth and deposition of nanocrystals and reports the electronic behaviour which affects and determines their chemical behaviour and fate upon nanocrystal growth. The quantum chemical properties of nanocrystalline earth oxides are studied in depth using NBO theory and linear transit algorithms. The results from this study play an important role in the development of new and advanced materials and surfaces for the chemical and nanotechnology industry and introduce new data on the effects from growth in bottom-top nanotechnological fabrication approaches.

 

Keywords: Advanced materials, growth, effects, quantum mechanics. earth oxides, supramolecular chemistry.

 

Project leader: Manzetti S.

Participants: Yakoklev A.

Publications:

Manzetti S., Yakovlev A. (2017). Quantum chemical study of regular and irregular geometries of MgO nanoclusters: Effects on magnetizability, electronic properties and physical characteristics. Materials Chemistry and Physics, in press.

Manzetti S, Yakovlev A. (2016). Mapping the electronic changes in MgO-nanoclusters using quantum mechanics: Effects on HOMO-LUMO gaps and Coulomb properties by symmetry and surface alterations. Reduced Density Matrices in Quantum Physics and Role of Fermionic Exchange Symmetry. Conference Abstracts. University of Oxford (Oxford), United Kingdom, 12-15 April 2016. P. 4.

 

 


 


 

 

Fjordforsk is a member of the American Chemical Society. Please visit the society following the logo below.

News

 

10 Apr.: New study on semiconducting nanomaterials for spintronics and nanoelectronics published. Read more

27 Okt.: Review on biochemical effects from exhaust emissions published in Pathophysiology. Read more

8th Sept.: New study on the binding of pollutants to human proteins published at the American Chemical Society. Read more

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