Wednesday, May 13, 2015

Gold and Lennard-Jones potential

Gold
e/k=5123°K
sigma=2.637 Angström
[T. HALICIOGLU and G. M. POUND: Calculation of Potential Energy Parameters ; phys. stat. sol. (a) 30, 619 (1975) ]

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Lennard-Jones potential:

A = 4εσ6 and B = 4εσ12

Using the continuous approach, where the atoms at discrete locations on the mol- ecule are averaged over a surface, the molecular interatomic energy is obtained by calculating integrals over the surfaces of each molecule, given by
where η1 and η2 represent the mean surface density of atoms on each molecule. Further, we may define the integral In in the form of

and therefore, E = η1η2(AI3 + BI6).
The Lennard-Jones parameters for gold nanoparticles are taken from the work

of Pu et al. [Q. Pu, Y. Leng, X. Zhao, P.T. Cummings, Molecular simulations of stretching gold nanowires in solvents. Nanotechnology 18, 424007 (2007)], who use
ε = 0.039kcal mol1 and σ = 2.934Å
corresponding to A = 7.2465eV ×6 and B = 4,622.6273eV ×12

From the fact that gold adopts a face-centred cubic (fcc) crystal structure, the triangular arrangement is employed to determine a mean surface density of gold nanoparticles. Assuming that each atom of gold is coordinated with six other atoms, the area of a unit cell is given by A= 3d2/2Å2 where d denotes the equilibrium spacing which can be obtained as d = 21/6σ = 3.2933Å. Consequently, the mean surface density η of the gold layers is taken to be 1/A= 0.1065Å2.