How to create the structure of 14 atom nanoparticle

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

Lattice parameters in
       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

Lattice parameters in
       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

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

Lattice parameters in
       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