Nanoparticle is a 3D particle which has dimension between 1 and 100 nanometers with different shapes like cubic.
Even particle with less than 1 nm dimension is considered as a nanoparticle. We will take the example of Palladium material using 2 different ways to create the structure.
The Bulk structure is as follows:
View only mode -->edit STRUCT file
Title:
Lattice:
Spacegroup: 225_Fm-3m |
Splitting of equivalent positions not available. To split you must select a lattice type | Spacegroups from Bilbao Cryst Server |
a= b= c=
α= β= γ=
Inequivalent Atoms: 1
Atom 1: Z= RMT=
Pos 1: x= y= z=
Number of symmetry operations:
View only mode -->edit STRUCT file
x supercell
copy supercell file to struct file
sgroup
1st way according to Blaha procedure
Filename of original struct file:
Number of cells in x direction: 2
Number of cells in y direction: 2
Number of cells in z direction: 2
Optional shift of all atoms (fractional coordinates)
in x direction:
in y direction:
in z direction:
Enter your target lattice type:
(Some choices are restricted by symmetry)
For surfaces or isolated molecules: (for P lattice only)
Vacuum in x-direction [bohr]: 5
Repeat atoms at x=0:N
Vacuum in y-direction [bohr]: 5
Repeat atoms at y=0: N
Vacuum in z-direction [bohr]: 5
Repeat atoms at z=0:N
View only mode -->edit STRUCT file
Title:
Lattice:
Spacegroup: 221_Pm-3m |
Splitting of equivalent positions not available. To split you must select a lattice type | Spacegroups from Bilbao Cryst Server |
a= b= c=
α= β= γ=
Inequivalent Atoms: 2
Atom 1: Z= RMT=
Pos 1: x= y= z=
Pos 2: x= y= z=
Pos 3: x= y= z=
Pos 4: x= y= z=
Pos 5: x= y= z=
Pos 6: x= y= z=
Pos 7: x= y= z=
Pos 8: x= y= z=
Atom 2: Z= RMT=
Pos 1: x= y= z=
Pos 2: x= y= z=
Pos 3: x= y= z=
Pos 4: x= y= z=
Pos 5: x= y= z=
Pos 6: x= y= z=
Number of symmetry operations:
View only mode -->edit STRUCT file
2nd way according to the article (Ab Initio Calculation for Magnetism of Pd Nanoparticles )
Filename of original struct file:
Number of cells in x direction: 1
Number of cells in y direction: 1
Number of cells in z direction: 1
Optional shift of all atoms (fractional coordinates)
in x direction:
in y direction:
in z direction:
Enter your target lattice type:
(Some choices are restricted by symmetry)
For surfaces or isolated molecules: (for P lattice only)
Vacuum in x-direction [bohr]: 10
Repeat atoms at x=0:Y
Vacuum in y-direction [bohr]: 10
Repeat atoms at y=0: Y
Vacuum in z-direction [bohr]: 10
Repeat atoms at z=0:Y
Splitting of equivalent positions not available. To split you must select a lattice type | Spacegroups from Bilbao Cryst Server |
a= b= c=
α= β= γ=
Inequivalent Atoms: 2
Atom 1: Z= RMT=
Pos 1: x= y= z=
Pos 2: x= y= z=
Pos 3: x= y= z=
Pos 4: x= y= z=
Pos 5: x= y= z=
Pos 6: x= y= z=
Pos 7: x= y= z=
Pos 8: x= y= z=
Atom 2: Z= RMT=
Pos 1: x= y= z=
Pos 2: x= y= z=
Pos 3: x= y= z=
Pos 4: x= y= z=
Pos 5: x= y= z=
Pos 6: x= y= z=
Number of symmetry operations:
View only mode -->edit STRUCT file
0 Comments