Thanks So much for your kind response,
I've tried two following ways to create Germanane:
1- in fact my purpose is making Germanane and Silicane in ATK and then calculate Band Structure and so on.
for the first step built it via create the new crystal structure and used beta-CaGe2, then remove Ca atoms, passivated with H and finally geometry optimization. but the results have not been as I supposed.(I also will attach my results.)
# Set up lattice
lattice = Hexagonal(3.9872*Angstrom, 30.583*Angstrom)
# Define elements
elements = [Germanium, Germanium, Hydrogen, Hydrogen]
# Define coordinates
fractional_coordinates = [[ 0.66666667, 0.33333333, 0.51798333],
[ 0.33333333, 0.66666667, 0.48201667],
[ 0.60134218, 0.28773871, 0.56743569],
[ 0.28773871, 0.60134218, 0.43256431]]
# Set up configuration
bulk_configuration = BulkConfiguration(
bravais_lattice=lattice,
elements=elements,
fractional_coordinates=fractional_coordinates
)
2- due to my purpose, I tried to create Germanane and Silicane via Cif, but again have some problem.
data_global
_chemical_name 'Germanane - chair'
_cell_length_a
?
_cell_length_b
?
_cell_length_c
?
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_symmetry_space_group_name_H-M '
?'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ge
??
??
H
??
??
-Is there any article to have these information about Germanane and Silicane?
please help me to find a propel way.
yours- Danial