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Table 1 Adsorption energies at subT sites Ead, spin polarization energies (per V atom) of V atoms ∆E, the bond lengths between V atom and its adjacent Cu and C atoms dV-Cu and dV-C, the vertical distance between the lower C layer and the uppermost Cu layer d(Gr-Cu)⊥, and atomic magnetic moments of V and C atoms MV and MC. For the subscript of Cu and C atoms, please refer to Fig. 2

From: Electronic Properties of Vanadium Atoms Adsorption on Clean and Graphene-Covered Cu(111) Surface

V/Cu(111) coverage (ML)

E ad

(eV)

E

(meV)

d V-Cu2

(Ǻ)

dV-Cu3

(Ǻ)

d V-Cu5

(Ǻ)

M V

(μB)

 

1/9

2.17

110

2.27

2.51

2.40

1.34

 

1

1.61

0

2.37

2.63

0.00

 

V/Cu(111) coverage (ML)

E ad

(eV)

E

(meV)

d V-Cu2

(Ǻ)

d V-Cu3

(Ǻ)

d (Gr-Cu)┴

(Ǻ)

M V

B)

M C

B)

1/9

1.91

390

2.31

2.31

3.04

2.93

0.16

1

1.16

0

2.12

2.46

2.83

0.00

0.00

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