Abstract
The adsorption of glycine, glutamic acid, histidine and phenylalanine on single-layer graphdiyne/ graphene is investigated by ab initio calculations. The results show that for each amino acid molecule, the adsorption energy on graphdiyne is larger than the adsorption energy on graphene and dispersion interactions predominate in the adsorption. Molecular dynamics simulations reveal that at room temperature the amino acid molecules keep migrating and rotating on graphdiyne surface and induce fluctuation in graphdiyne bandgap. Additionally, the photon absorption spectra of graphdiyne-amino-acid systems are investigated. We uncover that the presence of amino acid molecules makes the photon absorption peaks of graphdiyne significantly depressed and shifted. Finally, quantum electronic transport properties of graphdiyne-amino-acid systems are compared with the transport properties of pure graphdiyne. We reveal that the amino acid molecules induce distinct changes in the electronic conductivity of graphdiyne. The results in this paper reveal that graphdiyne is a promising two-dimensional material for sensitively detecting amino acids and may potentially be used in biosensors.
Highlights
The adsorption of glycine, glutamic acid, histidine and phenylalanine on single-layer graphdiyne/ graphene is investigated by ab initio calculations
The results show that for each amino acid molecule, the adsorption energy on graphdiyne is larger than the adsorption energy on graphene and dispersion interactions predominate in the adsorption
Molecular dynamics (MD) simulations are employed for probing the thermal motions of amino acids (AAs) molecules on GD surface and searching the most stable configurations of AA molecules adsorbed on GD
Summary
The adsorption of glycine, glutamic acid, histidine and phenylalanine on single-layer graphdiyne/ graphene is investigated by ab initio calculations. The results in this paper reveal that graphdiyne is a promising two-dimensional material for sensitively detecting amino acids and may potentially be used in biosensors. In designing bio-devices, especially nano biosensors, a fundamental problem is to explore the physical mechanism of the interactions between amino acids (AAs) or other biological molecules and material surfaces. The current-bias curves of GD-AA systems are compared with the current-bias curve of pure GD, displaying the response of GD to different AAs. The above results indicate that GD is a promising two-dimensional material for sensitive AA/protein biosensors, and this work should be beneficial to the future design of GD-based AA/protein biosensors, GD-based drug delivery or other GD-based nano biological devices
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