Abstract
Using ab-initio density functional theory, we investigate the binding properties of phenylalanine, an amino acid, on graphitic carbon structures, such as graphene, nanotubes, and their modified structures. We focus especially on the effect of the adsorbate on the geometrical and the electronic structures of the absorbents. The phenylalanine molecule is found to bind weakly on pristine graphitic structures with a binding energy of 40−70 meV and not to change the electronic configuration of the graphitic structures, implying that the phenylalanine molecule may not be detected on pristine graphitic structures. On the other hand, the phenylalanine molecule exhibits a substantial increase in its binding energy up to ~2.60 eV on the magnesium-decorated boron-doped graphitic structures. We discover that the Fermi level of the system, which was shifted below the Dirac point of the graphitic structures due to p-doping by boron substitution, can be completely restored to the Dirac point because of the amino acid adsorption. This behavior implies that such modified structures can be utilized to detect phenylalanine molecules.
Original language | English |
---|---|
Pages (from-to) | 2020-2025 |
Number of pages | 6 |
Journal | Journal of the Korean Physical Society |
Volume | 67 |
Issue number | 12 |
DOIs | |
State | Published - Dec 1 2015 |
Externally published | Yes |
Funding
This work was supported by a grant (KHU-20100658) from Kyung Hee University. Some portion of our computational work was done using the resources of the Korea Institute of Science and Technology Information (KISTI) Supercomputing Center (KSC-2015-C3-048).
Funders | Funder number |
---|---|
Kyung Hee University | |
Korea Institute of Science and Technology Information | KSC-2015-C3-048 |
Keywords
- Adsorption property
- Carbon graphitic structures
- Density functional theory
- Phenylalanine