Dear all, I tried to simulate SI nanoparticles with MD using spherical structures , I don't have the data file for clusters of 2922 atoms the file attached contain only 2654 atoms. could anyone help me in this point, or any other way to generate Si clusters of large sizes Best Regards
A Silicon unit of 5.43102 A cell has a volume of 160.193 Angstroem i.e. a volume of 20.02416 A per atom. Thus for 2922 atoms you need a sphere (Vol = 4/3 PI r^3) of 24.083 A radius, this can safely be inscribed into a cube of 10x10x10 unit cells .
So, simply take the coordinates of the eight atoms in a single unit cell, run a triple loop to create 10x10x10 copies and remove all atoms whose distance from the origin is more that the radius. Make a sensible choice on the origin, either at a silicon atom or at the center of symmetry between two silicon atoms. The first will give 2917 atoms, the latter 2950 atoms. Decide whether you need the coordinates as cartesian or as fractional coordinates in a range symmetric around zero or as positive coordinates only.
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