Table 2 Molecular mechanics coefficients for graphene structure and fine-scale nanostructures.

From: Analyzing fine scaling quantum effects on the buckling of axially-loaded carbon nanotubes based on the density functional theory and molecular mechanics method

Type of structure

Young’s modulus \((Gpa\times nm)\)

Poisson’s ratio

\({k}_{\rho }({\text{nN}}/{\text{nm}})\)

\({C}_{\theta }\) (\({\text{nN}}\times {\text{nm}}\))

Cω (nNnm)

Graphene

350

0.016

721.687

1.376

1.376

2a

370.017

0.056

1456.567

0.803

0.610

3a

361.315

0.047

1180.785

0.872

0.698

5a

355.662

0.033

919.440

1.040

0.770

8a

351.034

0.030

868.585

1.075

0.814

2z

431.282

0.041

1266.107

1.125

0.594

3z

398.552

0.027

945.635

1.281

0.653

5z

371.917

0.023

836.596

1.280

0.713

9z

352.210

0.022

782.110

1.235

0.747

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