Theoretical Chemistry of Fullerenes and Related Materials
A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Porous Materials".
Deadline for manuscript submissions: closed (31 May 2021) | Viewed by 2389
Special Issue Editor
Special Issue Information
Dear Colleagues,
Fullerenes and related materials strongly attract due to the unique combination of structural, molecular, and physicochemical properties. The diversity of these nanosize compounds is outstanding. It arises from various sizes and isomeric forms of the fullerene core, presenting opportunities of exohedral functionalization and endohedral filling of the fullerene cage, replacing a part or all carbon atoms with the atoms of other elements. Very recently, a new wave of interest in fullerene structures has emerged after the discovery of the C60 and C70 fullerenes in space.
In addition to this fundamental interest, such compounds are promising energy-conversion materials (photovoltaic devices and molecular switches), catalysts, biologically active compounds, radical scavengers, and so on. Hence, it is no surprise that fullerenes and related species have been subjected to theoretical research. Indeed, density functional theory (and other quantum chemical methods), molecular dynamics, topological indices, QSAR, and other computational methodologies provide important information hardly deducible or unavailable from experiments. The computational data on molecular and physical parameters are the base of rational use of fullerenes and related compounds in materials science and understanding of the mechanisms for their functions.
The Special Issue warmly welcomes up-to-date theoretical studies on fullerenes and related materials. The contributions are expected to demonstrate the high potential of computational techniques as applied to the problems of materials science.
Prof. Dr. Denis Sabirov
Guest Editor
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Keywords
- fullerenes
- nanotubes
- graphene
- carbon allotropes
- computational chemistry
- reactivity
- derivatization
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