The Interaction between Graphene and Oxygen Atom
Based on the density function theory (DFT) method, the interaction between the graphene and oxygen atom is simulated by the B3LYP functional with the 6-31G basis set. Due to the symmetry of graphene (C54H18, D6h), a representative patch is put forward to represent the whole graphene to simplify the...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
De Gruyter
2016-01-01
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| Series: | Open Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1515/phys-2016-0075 |