Density functional theory calculations of biomolecules adsorption on phosphorene for biomedical applications

Density functional theory calculations of biomolecules adsorption on phosphorene for biomedical... Article history: Recent experimental studies have found that phosphorene, the two-dimensional counterpart of black Received 24 May 2017 phosphorus, is more biological-friendly, in comparison with graphene, for the design of bio-integrated Received in revised form 30 June 2017 electronics based devices for biomedical applications. Following this research line, we theoretically inves- Accepted 29 August 2017 tigate by first principle calculations, accounting for van der Waals effects, the interactions between Available online 1 September 2017 phosphorene and typical amino acids (nonpolar, aromatic, positively charged and negatively charged). Testing different possible molecular orientations adsorption calculations have been done. Structural Keywords: analysis, Löwdin electron population analysis and the study of the hydrophobic effect upon adsorption Amino acid orientation were carried out in order to reveal the nature of the composite system interactions. Results Biomolecules show that amino acid molecules physisorb, mediated by an electron transfer process, on the phosphorene Adsorption surface with a minimum disruption of their structure. Furthermore, the hydrophilic nature of phospho- Phosphorene Hydrophobic dipole rene dictates the more energetically preferred adsorbed amino acid orientation. Ultimately, the nature of these interactions manifests the biological-friendly characteristic of phosphorene and its potential to be used as part of bioinorganic interfaces. © 2017 http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Surface Science Elsevier

Density functional theory calculations of biomolecules adsorption on phosphorene for biomedical applications

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Publisher
Elsevier
Copyright
Copyright © 2017 Elsevier B.V.
ISSN
0169-4332
eISSN
1873-5584
D.O.I.
10.1016/j.apsusc.2017.08.198
Publisher site
See Article on Publisher Site

Abstract

Article history: Recent experimental studies have found that phosphorene, the two-dimensional counterpart of black Received 24 May 2017 phosphorus, is more biological-friendly, in comparison with graphene, for the design of bio-integrated Received in revised form 30 June 2017 electronics based devices for biomedical applications. Following this research line, we theoretically inves- Accepted 29 August 2017 tigate by first principle calculations, accounting for van der Waals effects, the interactions between Available online 1 September 2017 phosphorene and typical amino acids (nonpolar, aromatic, positively charged and negatively charged). Testing different possible molecular orientations adsorption calculations have been done. Structural Keywords: analysis, Löwdin electron population analysis and the study of the hydrophobic effect upon adsorption Amino acid orientation were carried out in order to reveal the nature of the composite system interactions. Results Biomolecules show that amino acid molecules physisorb, mediated by an electron transfer process, on the phosphorene Adsorption surface with a minimum disruption of their structure. Furthermore, the hydrophilic nature of phospho- Phosphorene Hydrophobic dipole rene dictates the more energetically preferred adsorbed amino acid orientation. Ultimately, the nature of these interactions manifests the biological-friendly characteristic of phosphorene and its potential to be used as part of bioinorganic interfaces. © 2017

Journal

Applied Surface ScienceElsevier

Published: Jan 1, 2018

References

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