Table 1 The adsorption energy Ea and the energy difference ΔEa relative to the most favourable adsorption site for PPh3 adsorption on graphite with the phenyl groups pointing towards the surface

From: Molecular motion of a nanoscopic moonlander via translations and rotations of triphenylphosphine on graphite

Pos.

60° Rotation

0° Rotation

 

Ea (eV)

ΔEa (meV)

Ea (eV)

ΔEa (meV)

1

-3.111

1

-3.042

70

2

-3.078

34

-3.075

37

3

-3.043

69

-3.099

13

4

-3.092

20

-3.081

31

5

-3.066

46

-3.102

10

6

-3.084

28

-3.081

32

7

-3.104

9

-3.100

12

8

-3.100

13

-3.073

39

9

-3.112

0

-3.038

74

  1. The 9 different adsorption sites within the graphite unit cell (positions 1–9 in Fig. 1(b)) are referred to the C3 rotational axis through the P-atom.
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