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

Bartłomiej Dec,Michał Sobaszek,Robert Bogdanowicz,Andrés Jaramillo-Botero,William Andrew Goddard

doi:10.3390/ma12182910

Bartłomiej Dec, Michał Sobaszek + Show 3 more

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https://doi.org/10.3390/ma12182910

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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.

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Computational power continues to increase significantly year to year, and by today’s standards, it has enabled rapid simulations, before physical experiments
Density Functional Theory (DFT) is a powerful tool for studying nuclear fuel materials [3], electronic structure and optical properties [4], doping [5] and surface functionalization [6,7,8], among many other materials’ properties and phenomena
We investigate the energetic stability and electronic properties of heavily boron-doped diamond (BDD) surfaces, modified by biofunctional ligands that attach to the diamond surface through aminobenzoic linkers

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Computational power continues to increase significantly year to year, and by today’s standards, it has enabled rapid simulations, before physical experiments. This helps drive the development of high-sensitivity, high-selectivity biosensing electrochemical surfaces [1]. This involves addressing many electronic structure challenges, including surface activation for improved sensing selectivity, determination of the electrochemical windows, optimisation of surface and linker conductivities, and characterisation of analyte conductivities, among others. Density Functional Theory (DFT) is an approximation to Schrodinger’s electronic wave equation in quantum mechanics that is used to study multi-body electronic-nuclear systems at their ground state, using functionals of the electron density. DFT is a powerful tool for studying nuclear fuel materials [3], electronic structure and optical properties [4], doping [5] and surface functionalization [6,7,8], among many other materials’ properties and phenomena

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