Table 1 Number of homonuclear bonds and formation enthalpies per atom of different BN-60 configurations used in this study.

From: Activation of CO and CO2 on homonuclear boron bonds of fullerene-like BN cages: first principles study

System

 

B-B

B-B-B

N-N

N-N-N

F.E (eV)

B24N36

1- B24N36

0

0

12

3

−0.606

2-B24N36

0

0

18

0

−0.600

B25N35

 

1

0

12

2

−0.619

B27N33

1- B27N33

2

1

13

0

−0.582

2- B27N33

1

2

14

0

−0.525

3- B27N33

1

2

14

0

−0.523

B30N30

1-B30N30

5

2

5

2

−0.519

2-B30N30

4

4

4

4

−0.336

3-B30N30

11

1

11

1

−0.322

B34N26

 

12

1

2

0

−0.576

B35N25

 

12

2

1

0

−0.546

B36N24

1-B36N24

12

3

0

0

−0.459

2-B36N24

18

0

0

0

−0.474

  1. Formation enthalpy is denoted as F.E. The number of B-B, B-B-B, N-N and N-N-N homonuclear bonds is given in each column for each BN-60 cage.
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