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Table 1 The binding energy E b = E H BC X E BC X E Hatom , the increasing rate of lattice constant relative to grapheme ϵrare = (a-a Graphene)/(a Graphene), the energy gain of the ferromagnetic state E M = E FM - E NM, the total magnetic moment m total, the carbon atomic magnetic moment m C α , and the electronic property for each semi-hydrogenated sheet

From: First-principles study of half-metallicity in semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets

 

E b(eV/H)

ε rate (%)

E M(meV/C a )

m total B )

m C α (μ B )

Property

Graphone

-0.63

2.75

-271

4.00

0.79

Semiconductor (0.4 eV)

H-BC3

-1.53

6.59

-51

1.00

0.31

Half-metal (1.18 eV)

H-BC5

-1.10

4.47

-47

1.00

0.31

Half-metal (1.12 eV)

H-BC7

-0.94

4.11

-84

2.00

0.34/0.72

Half-metal (1.50 eV)

B-doped graphone

-0.67

2.96

-221

14.00

0.35/0.78

Half-metal (2.25 eV)

  1. The numerical values are listed following "Semiconductor" is the band gap, and those listed following "Half-metal" are half-metal gaps

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