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Table 1 Predicted energy per atom in unit cell, cell parameter values, and carbon-carbon distances for graphene and chair-like and boat-like graphane, respectively[60]

From: Graphene’s cousin: the present and future of graphane

 

Graphene

G-chair

G-boat

Energy (Ha) (1 Ha = 27.211 eV)

-304.68

-309.41

-309.38

Lattice parameters:

a (Ǻ)

2.465

2.540

4.346

b (Ǻ)

2.465

2.540

2.509

γ ()

120

120

90

C-C bond length (Ả)

1.423

1.537

1.581, 1.537

  1. Note, lattice constant (or called the lattice constant) means the cell length, namely each parallelepiped unit side, he is the crystal structure of an important basic parameters.

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