Special Issue "Simulation of Diamond Surface Chemistry—Reactivity and Properties"

A special issue of Materials (ISSN 1996-1944).

Deadline for manuscript submissions: 30 November 2020.

Special Issue Editor

Assoc. Prof. Dr. Karin Larsson
Guest Editor
Department of Materials Chemistry, Uppsala University,75121, Uppsala, Sweden
Interests: diamond growth, diamond properties, theoretical simulations
Special Issues and Collections in MDPI journals

Special Issue Information

Dear Colleagues,

The diamond material possesses very attractive properties, such as superior electronic properties (including high carrier mobility), a large electrochemical potential window, and a controllable surface termination. Boron-doped diamond surfaces, with attached Pt nanoparticles as the catalytic surface, are nowadays working as a new class of electrode materials. The boron-doped diamond electrode is a semiconducting material with very promising properties like (i) a wider potential window in aqueous solution, (ii) low background current, and (iii) corrosion stability in aggressive environments. The phenomena of diamond surface termination have experimentally been observed to significantly influence broad-band infrared reflectivity and conductivity. H-terminated diamond surfaces have been found to be hydrophobic, and to show unique p-type surface electronic conductivity. On the other hand, oxygen-terminated diamond surfaces generally show hydrophilic properties, but no electronic conductivity.

The surface reactivity of diamond is expected to affect both chemical processes at the surface and properties related to the surface electronic structure. Examples of factors with the capability to influence surface reactivity are (i) type of plane, (ii) surface termination, and (iii) doping. Theoretical modeling based predominantly on density functional theory (DFT) has, during the last decade, proven to become highly valuable in the explanation and prediction of experimental results. The simulation and theoretical analysis of surface reactivities in particluar has been shown to aid important information.

Within this Special Issue of Materials, the effect of surface plane, termination, and doping on diamond surface reactivity and properties will be especially highlighted by showing a number of examples from the fields of (a) diamond growth, (b) electrochemistry on diamond-based electrodes, (c) temperature-induced diamond-to-graphene formation, and (d) the functionalization of diamond surfaces in the field of bioimplants (especially bone regeneration).

Prof. Dr. Karin Larsson
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 papers will be 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 2000 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.


  • diamond
  • surfaces
  • theoretical simulations
  • surfacetermination
  • doping
  • growth
  • electrochemistry
  • functionalization
  • biomaterial

Published Papers

This special issue is now open for submission.
Back to TopTop