Implementation of Born-Mayer Potential
for Molecular Dynamics
The Born-Mayer Potential
The Born-Mayer potential is implemented by the interaction potential between charged
atoms in the salt.
The total energy is expressed as the sum of all pairs of atoms (each taken only once).
This program handles only clusters consisting of alkali and halogen atoms. It will emit
an error message for other atom types. All alkali atoms are assumed to have a charge of
+1, all halogens -1. The total cluster charge is presently assumed to be 0.
Mathematica file available showing work on confirmation of potential implementation.
Extensive tests of potential with:
CsCl clusters with the Born-Mayer potential.
Born-Mayer Parameters:(from Joel Parks)
A++ = 27187.18 eV
A-- = 6592.15 eV
A+- = 13849.04 eV
rho = 0.298 Angstroms
CsCl diatomic
2.94 Angstroms CsCl
4.74eV binding energy
217 cm-1 (period of approx 154fs)
CsCl bulk properties:
cubic, deliquescent
melting point: 918K
boiling point: 1563K
lattice constant: 4.12 Angstroms
Evidence for Bulk Cesium Chloride Structure for Small Clusters
P. Löffler, A. Lilienthal, M. Maier-Borst, and D. Kreisle
http://scampi.physik.uni-konstanz.de/~peter/CsClPoster.html
Cs33Cl32 (A structure)
Energy: -199.8 eV
CsI clusters with the Born-Mayer potential.
CsI diatomic
3.41 Angstroms CsI
4.17 eV binding energy
121 cm-1 (period of approx 275fs)
Born-Mayer Parameters:(from Joel)
A++ = 16195.97 eV
A-- = 32222.17 eV
A+- = 23611.48 eV
rho = 0.312 Angstroms
CsI bulk properties:
rhombic, deliquescent
melting point: 899K
boiling point:1553K
lattice constant: 4.57 Anstroms
KCl clusters with the Born-Mayer Potential
Born-Mayer Parameters:
A++ = 1555.21 eV
A-- = 1924.80 eV
A+- = 1786.91 eV
rho = 0.337 Angstroms
from Rose & Berry, JCP 1993, 98, 3246 who take it from Tosi & Fumi
J.Phys.Chem.Solids 1964, 25, 45 )