Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study
Density functional theory (DFT) calculations and ab-initio molecular dynamics (AIMD) simulations were performed to understand graphene and its interaction with polycyclic aromatic hydrocarbons (PAHs) molecules. The adsorption energy was predicted to increase with the number of aromatic rings in the...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2018-05-01
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| Series: | Materials |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1996-1944/11/5/726 |