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Can someone tell me how to draw the β12 borophen and χ3 borophene in Materials Studio or any other software? I've just started my project work, and I'm a beginner in this field.

I have searched for the coordinates or a .cif file in the literature, but I could not find any. If anyone can provide me with those, it'll also be helpful for me.

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2 Answers 2

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Jiang et al. 2018 (DOI: 10.1016/j.jechem.2018.01.026) may be relevant literature? Here's a quote:

These include three allotropes named borophene, beta-12(β12) and chi-3(χ3), which have been successfully synthesized by physical methods [26,27].

[26] A. J. Mannix, X. F. Zhou, B. Kiraly, J. D. Wood, D. Alducin, B. D. Myers, X. L. Liu, B. L. Fisher, U. Santiago, J. R. Guest, M. J. Yacaman, A. Ponce, A. R. Oganv, M. C. Hersam, N. P. Guisinger, Science 350 (2015) 1513–1516.
[27] B. J. Feng. J. Zhang, Q. Zhong, W. B. Li, S. Li, H, Li, P. Cheng, S. Meng, L. Chen, K. H. Wu, Nat. Chem. 8 (2016) 563-568.

I also found this one:

Izadi Vishkayi, S., Bagheri Tagani, M. Edge-Dependent Electronic and Magnetic Characteristics of Freestanding β 12-Borophene Nanoribbons. Nano-Micro Lett. 10, 14 (2018). DOI: 10.1007/s40820-017-0167-z

Perhaps you may find the link to the .cif from all of the above?

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For obtaining optimized geometry, energies, and band structure, the Perdew−Burke−Ernzerhof [1] (PBE) functional in nonlocal corrected generalized gradient approximation [2] (GGA) was used. The OTFG ultrasoft pseudopotential was employed with a plane-wave basis with a kinetic energy cutoff of 520 eV in Monkhorst−Pack [3] k-mesh with a 0.04 Å separation in the two lattice directions for geometry optimization. The adjacent sheets were kept 20 Å away to avoid all possible interactions between two nanosheet layers. Individual atom position and lattice parameters have been simultaneously optimized with the chosen cutoff value for SCF tolerance (5.0 × 10-6 eV/ atom) and forces (0.01 eV/Å) to get the well-converged geometries of nanosheets.

  • All the calculations were performed using the Cambridge Ab initio Serial Total Energy Package (CASTEP) [4] program based on the above-mentioned density functional theory.
  1. Perdew, J. P.; Burke, K.; Ernzerhof, M., Generalized Gradient Approximation Made Simple. Physical Review Letters 1996, 77 (18), 3865-3868. 10.1103/PhysRevLett.77.3865
  2. Perdew, J. P.; Wang, Y., Accurate and simple analytic representation of the electron-gas correlation energy. Physical Review B 1992, 45 (23), 13244-13249. 10.1103/PhysRevB.45.13244
  3. Ceperley, D. M.; Alder, B. J., Ground State of the Electron Gas by a Stochastic Method. Physical Review Letters 1980, 45 (7), 566-569. 10.1103/PhysRevLett.45.566
  4. Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. I. J.; Refson, K.; Payne, M. C., First-principles methods using CASTEP. Zeitschrift für Kristallographie - Crystalline Materials 2005, 220 (5-6), 567-570. 10.1524/zkri.220.5.567.65075

Beta_12.cif file:

data_Beta_12_str
_audit_creation_date              2021-09-18
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'PMM2'
_symmetry_Int_Tables_number       25
_symmetry_cell_setting            orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  x,-y,z
  -x,y,z
_cell_length_a                    2.5600
_cell_length_b                    20.0000
_cell_length_c                    4.2600
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
B1     B     0.00000   0.00000   0.83833   0.00000  Uiso   1.00
B2     B     0.00000   0.00000   0.50500   0.00000  Uiso   1.00
B3     B     0.00000   0.00000   0.17167   0.00000  Uiso   1.00
B4     B    -0.50000   0.00000   0.68718   0.00000  Uiso   1.00
B5     B    -0.50000   0.00000   0.35385   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
B1     B2      1.420   .     S
B1     B4      1.433   .     S
B1     B4      1.433   1_655 S
B1     B3      1.420   1_556 S
B2     B3      1.420   .     S
B2     B4      1.497   .     S
B2     B4      1.497   1_655 S
B2     B5      1.433   .     S
B2     B5      1.433   1_655 S
B3     B5      1.497   .     S
B3     B5      1.497   1_655 S
B3     B1      1.420   1_554 S
B4     B1      1.433   1_455 S
B4     B5      1.420   .     S
B4     B2      1.497   1_455 S
B5     B3      1.497   1_455 S
B5     B2      1.433   1_455 S

Chi_3.cif file:

data_chi_3_str
_audit_creation_date              2021-09-18
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'CMMM'
_symmetry_Int_Tables_number       65
_symmetry_cell_setting            orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  -x,y,-z
  x,-y,-z
  -x,-y,-z
  x,y,-z
  x,-y,z
  -x,y,z
  x+1/2,y+1/2,z
  -x+1/2,-y+1/2,z
  -x+1/2,y+1/2,-z
  x+1/2,-y+1/2,-z
  -x+1/2,-y+1/2,-z
  x+1/2,y+1/2,-z
  x+1/2,-y+1/2,z
  -x+1/2,y+1/2,z
_cell_length_a                    6.8829
_cell_length_b                    2.8510
_cell_length_c                    20.0000
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
B1     B     0.30945   0.50000   0.00000   0.00000  Uiso   1.00
B2     B     0.10315   0.50000   0.00000   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
B1     B2      1.420   .     S
B1     B2      1.547   10_565 S
B1     B2      1.547   10    S
B1     B1      1.644   10_565 S
B1     B1      1.644   10    S
B2     B2      1.420   2_565 S
B2     B1      1.547   10_565 S
B2     B1      1.547   10    S
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    $\begingroup$ A minor note: the software is just called "CASTEP", it does not stand for "Cambridge Ab initio Serial Total Energy Package" any more, and hasn't for nearly three decades. We made the change because a) only 1 of the 7 core developers is at Cambridge; b) it is fully parallelised (OpenMP & MPI), not serial; c) its calculation capabilities go well beyond "total energy", including dynamics, phonons, NMR, IR/Raman, EELS etc. See www.castep.org. $\endgroup$ Apr 17 at 14:49

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