Lab1 (Lab2 at bottom) and DOS project is here --> DOS Presentation. Jmol
The final energy of the first structure is measured at -150.341144eV with a bond energy of -144.696088eV Jmol
A new more stable particle was created with a final energy of -155.697972eV and a binding energy of -150.052916eV.
        LAB2

          1. The metal shown below is a Ruthenium molecule minimized from the octahedral state. After going to a lower energy state, the atom keeps the same shape but reduces its overall size. In order for it to evolve to its final state, the atoms try to "squeeze" together and maximize the amount of other atoms around it. The particle has a binding energy of -577.125815eV. Jmol

            Below are four other attempts to come up with a better (lower energy) particle along with their binding energies. In general, there were no real successful trials. Attempts 1 and 4 had slighlty lower binding energies but were very close to not even changing at all. This makes sense for after 1 and 4 were minimized, each went back to an octahedral shape. Attempts 2 and 3 were very odd shapes to start out with and ended up distorting many of the original faces; attempt two did keep some of the 111 facets which kept it at a lower binding energy than attempt three. Overall, attempts two and three had higher binding energies. Jmol
            BE: -577.127464eV Jmol
            BE: -571.157182eV Jmol
            BE: -567.558014eV Jmol
            BE: -577.127386eV

            1. Below is a particle where Ruthenium is the shell and Iron is the core in the shape of an octahedral. The binding energy has gone up with the new metal as a core; -561.374794eV Jmol

              These next two particles have several shell and core particles switched where Fe and has taken the place of a few Ru atoms on the surface. The first minimization greatly increased the binding energy while the second was relatively close to the initial octahedral. The reason the first was so high was due to one Fe atom not fully binding with other molecules surrounding it causing it to stick out, therefore rasing the energy. Jmol
              BE: -387.517382eV Jmol
              BE: -557.230644eV
                  This particle has Fe atoms distributed randomly throughout Ru atoms. Its possible that an error occured becuase the binding energy is very low compared to the inital state. Jmol
                  BE: -25819.931863eV
                      And finally the binding energy of oxygen to a 111 facet: -607.289263eV which decreased the overall energy. Jmol