May 16 2003

The projection of radius of gyration on x-y plane of the gold nanorod with 11076 atoms

Heating results of the gold nanorod with 11076 atoms

Radius of gyration

Bonder order parameters of internal atoms

The projection of radius of gyration on x-y plane

Atempting to quantify the shape change on the sides of the nanorod, the projection of radius of gyration on the sides (x-y plane) Rgv has been performed on 100 configurations saved during the heating procedure.

Rgv = sqrt( 1/N * sum_i( (x_i-x₀)^2 + (y_i-y₀)^2 ) )

where x₀(t) and y₀(t) are the averages of x and y positions. It was calculated on both all of the atoms and the surface atoms only. Unfortunately we can't see the sign of the disappearance of the facets.

All atoms

Surface atoms only

The standard deviation of distance on x-y plane of surface atoms

The standard deviation of Rgv has also been calculated trying to find out more useful info. But it seemed not.

Sd = sqrt( 1/N * sum_i( r_i - r₀ )^2 )

where

r_i = sqrt( (x_i - x₀)^2 + (y_i - y₀)^2 )

r₀ = 1/N * sum_i(r_i)