General information SACADA Check your allotrope

SACADA Database Code: 60

Topology: crb

# of independent nodes (IN): 1
Transitivity: [1232]
Space Group: I4/mmm
Pearson: tI8
Coordination Number (CN): 4

Year: 1993

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Data

Name

Pressure, GPa

Density, g/cm³

Gap, eV

Relative energy, eV/atom

Bulk, GPa

Shear, GPa

Vickers, GPa

Refs

crb (SACADA #60)3.3410.193SACADA¹
8-tetra(2,2)-tubulanedoi: 10.1016/0009-2614(93)80059-X 
(R2)doi: 10.1016/S0379-6779(97)81165-4 
bct-C4doi: 10.1103/PhysRevB.59.733 
Rectangulated carbondoi: 10.1016/s0038-1098(02)00136-9 
D397doi: 10.1103/PhysRevB.70.045101 
3D (2,2)-II3.331373.2doi: 10.1088/0953-8984/16/49/023 
bct-carbondoi: 10.1103/PhysRevB.82.134126 
bct-C4414427doi: 10.1103/PhysRevLett.104.125504 
bct-C4doi: 10.1002/pssr.201004187 
crbdoi: 10.1039/c004039h 
bct-C4doi: 10.1088/0253-6102/55/3/26 
3D-(2,2)3.438420.1427.192.6doi: 10.1021/nn202053t 
LA33.438420.1427.192.6doi: 10.1134/s1063776111060173 
bct-C4link 
bct4-carbondoi: 10.1103/PhysRevB.84.092103 
bct-carbondoi: 10.1103/PhysRevB.83.155452 
bct-C4doi: 10.7498/aps.61.093104 
bct-C4doi: 10.1021/ja304380p 
bct-C4doi: 10.1134/S0012501612010010 
bct-C4doi: 10.1103/PhysRevB.85.144115 
bct-C4doi: 10.1038/srep00471 
bct-C4doi: 10.1103/PhysRevB.85.155428 
link 
bct-C4doi: 10.3103/s1063457613010012 
3D (2,2)-IIdoi: 10.1038/srep01331 
C4415.6434.293.6doi: 10.1016/j.ssc.2013.07.001 
crbdoi: 10.1524/zkri.2013.1620 
bct-C4doi: 10.1016/j.carbon.2014.06.050 
bct-C43.423.71432doi: 10.1039/c3tc32083a 
bct-C4doi: 10.1142/s0217984915300112 
¹ We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) to calculate the total energy of carbon allotropes.

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Total energy calculations

We apply the density functional theory (DFT) approach by using the Vienna Ab Initio Simulation Package (VASP) package¹ to calculate the total energy of carbon allotropes. The Generalized Gradient Approximation² (GGA) for exchange-correlational functional is used everywhere. The energy cutoff set to 600 eV. Fully automatic Γ-centered k-points mesh with a reciprocal-space resolution of 2π × 0.025 Å−1 is applied. We used tetrahedron method with Blöchl corrections to perform the k-point integration. The convergence thresholds are set at 10−6 eV for energy and 10−5 eV Å−1 for ionic forces.

References

¹ G. Kresse, J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set . Phys. Rev. 1996, B 54, 11169–11186.

² J. P. Perdew, K. Burke, M. Ernzerhof Generalized gradient approximation made simple . Phys. Rev. Lett. 1996, 77, 3865–3868.

© 2016 – 2022 SCTMS  Team References support@sacada.info
Cite this: Angew. Chem. Int. Ed. 2016, 55, 10962–10976