Table 1 Structural patterns in the low-lying isomers of Ti \(\subset\) (BN)19

From: Modification of boron nitride nanocages by titanium doping results unexpectedly in exohedral complexes

Isomera

REb

R1c

R2c

R3c

R4c

R5c

R6c

Ti \(\subset\) 2

0.0

5

5

6

6

6

6

Ti \(\subset\) 3

0.3

4

5

6

6

6

6

Ti \(\subset\) 4

1.1

5

5

6

6

5

7

Ti \(\subset\) 5

3.4

5

5

6

6

6

6

Ti \(\subset\) 6

5.9

4

4

6

6

6

6

Ti \(\subset\) 7

6.1

5

5

6

5

6

6

Ti \(\subset\) 8

6.7

5

5

6

6

6

6

Ti \(\subset\) 9

8.0

5

5

6

5

6

6

Ti \(\subset\) 10

8.8

5

5

6

6

6

5

Ti \(\subset\) 11

9.1

5

5

6

6

6

6

Ti \(\subset\) 12

9.3

5

5

6

6

6

6

Ti \(\subset\) 13

9.6

4

5

6

5

6

6

Ti \(\subset\) 14

9.7

5

5

6

6

6

6

Ti \(\subset\) 15

9.8

5

5

6

6

7

5

  1. aIsomers are numbered in ascending order of their relative energies
  2. bRelative energies in kcal mol−1, without zero-point energy correction
  3. cNeighboring rings surrounding the key hexagon as described in Fig. 2b. The values 4, 5, 6, and 7 represent, respectively, square, pentagon, hexagon, and heptagon
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