Type

optimized

a/Å

b/Å

c/Å

d_Si-Si/Å

d_C-C/Å

d_C-Si/Å

(6, 6) SiNT

before

16.7542

16.7542

16.2120

2.34

-

-

after

15.7315

15.2161

15.6251

2.261

-

-

(6, 6) - (6, 6) Si/CNT

before

16.4104

16.4104

15.7963

2.34

1.42

-

after

12.3433

12.3375

13.7579

2.362

1.431

1.895

(4, 4) - (6, 6) Si/CNT

before

12.0560

12.0560

15.7963

2.34

1.42

-

after

11.3745

12.3977

12.4007

2.370

1.421

1.882