Computational Modeling of Processes Occurring at Hybrid Interfaces
A special issue of Materials (ISSN 1996-1944).
Deadline for manuscript submissions: closed (20 December 2019) | Viewed by 309
Special Issue Editors
2. Dipartimento di Scienze Chimiche, Università di Padova, via Francesco Marzolo 1, 35131 Padova, Italy
Interests: computational modeling; density functional theory; surfaces; adsorption; thin films; metal oxides; self-assembly
Interests: surface-supported-supramolecular-architectures; transition metal complexes; DFT; X-ray absorption spectroscopy
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Special Issue Information
Dear Colleagues,
The past few years have witnessed an impressive growth of theoretical investigations of hybrid interfaces, where organic molecules interact with inorganic solid surfaces, either metallic or insulating. This interest has been stimulated by the wide range of functionalities not achievable with traditional materials, which make these systems suitable for applications in diverse fields, such as optics, electronics, energy storage, energy conversion, catalysis, sensing, mechanics, and nanomedicine. From the theoretical/computational point of view, hybrid interfaces represent a vast playground, where the interest can be focused on the electronic or optical properties of the single adsorbed molecules, on the rationalization of the collective properties of the organic film, either at the structural or at the chemical level, and, finally, to a peculiar and still poorly understood aspect, which involves the exchange of atoms between the organic and the inorganic part. These problems are best managed with different approaches, so that multi-scale strategies can be required to model the most complex cases. All these aspects make the theoretical modeling of hybrid interfaces a truly interesting and challenging research field.
Dr. Andrea Vittadini
Prof. Dr. Maurizio Casarin
Guest Editors
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Keywords
- Computational Science
- Materials Science
- Sufaces and Interfaces
- Adsorption
- Epitaxy
- Thin films
- Surface treatments
- Organic compounds
- Catalysis
- Chemical-physical processes.
