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The adsorption energy E a and the charge transfer ∆Q from NH3 to graphene with six different geometries
| Position | Orientation | Distance/Å | E a (NH3)/meV | ∆Q |
|---|---|---|---|---|
| B | U | 3.40 | 31.44 | 0.02 e |
| C | U | 3.49 | 45.53 | 0.02 e |
| T | U | 3.66 | 38.04 | 0.02 e |
| B | D | 3.46 | 39.45 | −0.01 e |
| C | D | 3.45 | 48.87 | −0.01 e |
| T | D | 3.45 | 39.42 | −0.01 e |
