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Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization

Dec, Bartłomiej and Sobaszek, Michał and Jaramillo-Botero, Andres and Goddard, William Andrew, III and Bogdanowicz, Robert (2019) Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization. Materials, 12 (18). Art. No. 2910. ISSN 1996-1944. PMCID PMC6766244.

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With the increasing power of computation systems, theoretical calculations provide a means for quick determination of material properties, laying out a research plan, and lowering material development costs. One of the most common is Density Functional Theory (DFT), which allows us to simulate the structure of chemical molecules or crystals and their interaction. In developing a new generation of biosensors, understanding the nature of functional linkers, antibodies, and ligands become essential. In this study, we used DFT to model a bulk boron-doped diamond slab, modified by a functional linker and a surrogate proteins ligand. DTF calculations enable the prediction of electronic transport properties in an electrochemical sensor setup, composed of a boron-doped diamond electrode functionalized by 4-amino benzoic acids and a target surrogated protein-ligand for influenza. Electron conduction pathways and other signatures associated with the detection and measurement of the target analyte are revealed.

Item Type:Article
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URLURL TypeDescription CentralArticle
Dec, Bartłomiej0000-0001-5103-2000
Jaramillo-Botero, Andres0000-0003-2844-0756
Goddard, William Andrew, III0000-0003-0097-5716
Bogdanowicz, Robert0000-0002-7543-2620
Additional Information:© 2019 by the authors. Licensee MDPI, Basel, Switzerland. This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Received: 2 August 2019 / Revised: 2 September 2019 / Accepted: 6 September 2019 / Published: 9 September 2019. (This article belongs to the Special Issue Carbon or Graphene Based Thin Films: Preparation, Properties, and Applications) This work was supported by The National Centre for Research and Development Techmatstrateg 347324/12/NCBR/2017. The DS funds of Faculty of Electronics, Telecommunications and Informatics of the Gdańsk University of Technology are also acknowledged. Author Contributions: B.D. conducted the DFT calculations and wrote the manuscript; M.S. and R.B. contributed to the discussion and wrote the manuscript. A.J.-B. and W.A.G. contributed to the conception of the study, including DFT calculations concept. The authors declare no conflict of interest.
Funding AgencyGrant Number
National Science Centre (Poland)347324/12/NCBR/2017
Gdańsk University of TechnologyUNSPECIFIED
Subject Keywords:DFT; boron-doped diamond; electronic structure and density; GGA; PBE; ab-initio; electronic density of states
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Issue or Number:18
PubMed Central ID:PMC6766244
Record Number:CaltechAUTHORS:20190909-093503802
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Official Citation:Dec, B.; Sobaszek, M.; Jaramillo-Botero, A.; Goddard, W.A., III; Bogdanowicz, R. Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization. Materials 2019, 12, 2910.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:98515
Deposited By: George Porter
Deposited On:09 Sep 2019 20:38
Last Modified:03 Oct 2019 21:41

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