Cluster Structures

The structures of atomic and molecular clusters obtained by our algorithms (evolutionary algorithm or EA, and big-bang or BB) are available from this page. In particular, we give the Cartesian coordinates of new putative global minima of the following systems.

Morse clusters (rho=3)

n=240    E=-2839.09992475     symmetry: C3    method: BB

 

Binary Lennard-Jones Clusters (BLJ)

n=38 (NA=8,NB=30,Sigma=1.05)   E=-177.260697  symmetry: Td  method: EA

 

Mixed rare-gas clusters

Ar-Kr, Ar-Xe, and Kr-Xe binary clusters modeled with simple LJ and more accurate pair-potentials. New results have been obtained with our EA for ANB38-N (with N=0-38); coordinates and energies are given in the Supporting Information of the original paper.

 

Nanoalloys

Zn-Cd clusters (model: Gupta potential; method: EA; structures in Supporting Information of the original paper).

Rh-Cu clusters (model: Gupta potential; method: EA; structures will be published in a book chapter and Cartesian coordinates are available from this page).

 

Microsolvation of alkali-metal ions

Na+Arn clusters (model: pair potentials; method: EA; structures will be published in a book chapter and Cartesian coordinates are available from this page).

K+Arn clusters (model: pair potentials; method: EA; structures will be published in a book chapter and Cartesian coordinates are available from this page).

 

Colloidal clusters

The studied clusters were modeled with short-ranged (rho=25) Morse potentials and, in the case of charged particles, a Yukawa potential was added. Clusters with two types of colloidal particles were modeled by employing the Morse pair-potential with rho=25 and rho=30. The energies and Cartesian coordinates of all colloidal clusters obtained with our EA are available from this page.

 
Ficheiros
  • Abrir Morse (rho=3), n=240 12.0 kB
  • Abrir Binary LJ cluster, n=38 with size ratio 1.05 2.0 kB
  • Abrir Ar(green)-Kr(orange) clusters modeled with accurate (left) and LJ (right) pair-potentials 440.0 kB
  • Abrir Ar(green)-Xe(violet) clusters modeled with accurate (left) and LJ (right) pair-potentials 418.0 kB
  • Abrir Kr(orange)-Xe(violet) clusters modeled with accurate (left) and LJ (right) pair-potentials 423.0 kB
  • Abrir Morse (rho=25, sigma=1, epsilon=2), n=3-38 40.0 kB
  • Abrir Morse (rho=25, epsilon=2)+Yukawa, n=3-13 5.0 kB
  • Abrir Rh-Cu clusters 22.0 kB
  • Abrir Na+Arn clusters 41.0 kB
  • Abrir K+Arn clusters 41.0 kB