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Graphdiyne as a promising material for detecting amino acids.

Chen X, Gao P, Guo L, Zhang S - Sci Rep (2015)

Bottom Line: 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.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.

View Article: PubMed Central - PubMed

Affiliation: Department of Applied Physics, School of Science, Xi'an Jiaotong University, Xi'an, China.

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.

No MeSH data available.


Related in: MedlinePlus

(a) The (2 × 2)/(10 × 7) hexagonal supercell of the GD/GP layer and their Brillouin zone. The unit cell of GD/GP is presented by the gray area. The lattice constant a0 of GD is 9.50 Å. (b) The structures of AA molecules. (c) The total energy profile in the MD simulations. (d) The snapshots of GD-Gly system at 300 K. (e) The snapshots of GP-Gly system at 300 K. (f) The most stable configurations of GD-Gly, GD-Glu, GD-His and GD-Phe.
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f1: (a) The (2 × 2)/(10 × 7) hexagonal supercell of the GD/GP layer and their Brillouin zone. The unit cell of GD/GP is presented by the gray area. The lattice constant a0 of GD is 9.50 Å. (b) The structures of AA molecules. (c) The total energy profile in the MD simulations. (d) The snapshots of GD-Gly system at 300 K. (e) The snapshots of GP-Gly system at 300 K. (f) The most stable configurations of GD-Gly, GD-Glu, GD-His and GD-Phe.

Mentions: Figure 1(a) presents the structure of GD, with the unit cell shown by the gray area. GD is composed by the hexagonal rings of sp2 C atoms connected by 4-atom sp C-C chains. The C-C bonds in the 4-atom chains present alternating single and triple bonds. Our optimized lattice constant a0 = 9.50 Å (Fig. 1(a)) is in good agreement with the value of 9.48 Å calculated using the projector-augmented-wave method31.


Graphdiyne as a promising material for detecting amino acids.

Chen X, Gao P, Guo L, Zhang S - Sci Rep (2015)

(a) The (2 × 2)/(10 × 7) hexagonal supercell of the GD/GP layer and their Brillouin zone. The unit cell of GD/GP is presented by the gray area. The lattice constant a0 of GD is 9.50 Å. (b) The structures of AA molecules. (c) The total energy profile in the MD simulations. (d) The snapshots of GD-Gly system at 300 K. (e) The snapshots of GP-Gly system at 300 K. (f) The most stable configurations of GD-Gly, GD-Glu, GD-His and GD-Phe.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4644954&req=5

f1: (a) The (2 × 2)/(10 × 7) hexagonal supercell of the GD/GP layer and their Brillouin zone. The unit cell of GD/GP is presented by the gray area. The lattice constant a0 of GD is 9.50 Å. (b) The structures of AA molecules. (c) The total energy profile in the MD simulations. (d) The snapshots of GD-Gly system at 300 K. (e) The snapshots of GP-Gly system at 300 K. (f) The most stable configurations of GD-Gly, GD-Glu, GD-His and GD-Phe.
Mentions: Figure 1(a) presents the structure of GD, with the unit cell shown by the gray area. GD is composed by the hexagonal rings of sp2 C atoms connected by 4-atom sp C-C chains. The C-C bonds in the 4-atom chains present alternating single and triple bonds. Our optimized lattice constant a0 = 9.50 Å (Fig. 1(a)) is in good agreement with the value of 9.48 Å calculated using the projector-augmented-wave method31.

Bottom Line: 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.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.

View Article: PubMed Central - PubMed

Affiliation: Department of Applied Physics, School of Science, Xi'an Jiaotong University, Xi'an, China.

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.

No MeSH data available.


Related in: MedlinePlus