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rgl_potential

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RGL potential

defined in DASSEMBLERS/getforce_classic_RGL.f90

Used form of the interaction and parameters from Riccardo Ferrando:

  • Philos. Mag. A 59 (1989) 321
  • J.Chem.Phys 122 (2005) 194308 R.Ferrando Ag-Cu,Ag-Ni,Au-Cu,Ag-Au,Ag-Pd,Pd-Pt,Ag-Ni

Example of file with parameters Cdata/RGL.dat:

#               [   alpha,  p,      q,      A,              dzeta,          ro in bulk, Z (n. of neigh) cutoff  ]
Pd-Pd   params = [  0.5 ,   11.0,   3.794,  0.171493045,    1.70187320776,  2.750645,   8,              4.15    ]

The Pd-Pd clusters are tested with the code of prof. R. Ferrando. The RGL potential is available for: Co,Ni,Cu,Rh,Pd,Ag,Ir,Au,Pt

end bimetalical alloys of combination on above mentioned metals: i.e Co-{Ni,Cu,Rh,Pd,Ag,Ir,Pt,Au} Ni-{Co,Cu,Rh,Pd,Ag,Ir,Pt,Au} Cu-{Co,Ni,Rh,Pd,Ag,Ir,Pt,Au}

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The biatomical case not yet debugged !

rgl_potential.1286183336.txt.gz · Last modified: 2011/02/18 13:14 (external edit)