Table 2 Parameters for different models with number of P atoms in ribbon and a CNT with different length. Marks ‘Yes’ or ‘No’ in ‘Success’ indicate if a ribbon successfully or unsuccessfully forms into a nanotube, respectively. “*” means 200 ps of relaxation before releasing BP ribbon.
From: Self-assembly of a parallelogram black phosphorus ribbon into a nanotube
BP ribbon | P atoms | CNT | R/nm | S/nm | Success? | BP ribbon | P atoms | CNT | R/nm | S/nm | Success? |
|---|---|---|---|---|---|---|---|---|---|---|---|
I: N 1 = 1 | 204 | (5, 5) | 0.339 | 0 | No | II: N 1 = 5 | 484 | (5, 5) | 0.339 | 0 | No |
(20, 20) | 1.356 | 0 | No | (20, 20) | 1.356 | 0 | No | ||||
III: N 1 = 11 | 904 | (20, 20) | 1.356 | −3.98 | No* | IV: N 1 = 34 | 2514 | (20, 20) | 1.356 | 0.5 | No |
(20, 20) | 1.356 | −3.98 | No | (25, 25) | 1.695 | 0.5 | No | ||||
(10, 10) | 0.678 | 0.5 | No | (28, 28) | 1.799 | 0.5 | No | ||||
(10, 10) | 0.678 | 0 | No | (30, 30) | 2.034 | 0.5 | No | ||||
(8, 8) | 0.529 | 0 | Yes | (32, 32) | 2.170 | 0.5 | Yes | ||||
(7, 7) | 0.475 | 0 | Yes | (35, 35) | 2.373 | 0.5 | Yes | ||||
(6, 6) | 0.407 | 0 | Yes | (37, 37) | 2.509 | 0.5 | Yes |
