Table 1 Relative total energy E − Eref (in meV per carbon atom) of the ten generated semiordered or random GO structures with respect to the most stable system, labeled “ref”.

From: Structure and chemistry of graphene oxide in liquid water from first principles

GO  configuration

Electronic energy (meV per C atom)

Semiordered 3a (ref)

0

Semiordered 4a

3

Semiordered 1a

13

Semiordered 5

13

Semiordered 2

33

Average for semiordered

16

Random \(2^{\prime}\)a

12

Random \(1^{\prime}\)a

27

Random \(4^{\prime}\)a

40

Random \(5^{\prime}\)

72

Random \(3^{\prime}\)

81

Average for random

48

  1. All structures are relaxed using the CP2K code (see “Methods”).
  2. aThe three most stable structures of each GO type that are further studied in this paper and displayed in Fig. 1.