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 2026
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
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- fullerenes
- nanotubes
- graphene
- carbon allotropes
- computational chemistry
- reactivity
- derivatization
