Silicon Clusters

Here you can find several silicon clusters passivated by hydrogens.

Clusters with 10 silicons.

Clusters with 11 silicons.

Clusters with 14 silicons.

TwoHydrogen

Two Silane Molecule.

• The coordinates and the energies and the forces are submitted in ATOMIC UNITS except those are mentioned.
• In the pages data are presented, first column is atom's number.
• In the pages data are presented, the second column is the sort of atom.
• In the pages data are presented, the third and fourth and fifth columns are the cartesian coordinates of the atom in Bohr.
• In the pages data are presented, the sixth and seventh and eighth columns are the -forces(gradients) exerted on the atoms in atomic units.
• All clusters' geometry are relaxed by LDA functional but all forces and all energies are calculated by PBE.
• All calculations are performed using CPMD version 3.9.1
• Plane-Wave Cutoff = 50 Ryd
• Size of supercell for are clusters is 21.16708 Angstroms(=40 Bohr)
• The pseudopotentials used in both LDA and PBE calculations are Stefan Goedecker Pseudopotentials which are submitted in the end of this page.

• Energy of single hydrogen with non-spin polarized calculation is -0.45636513 A.U.
• Energy of single hydrogen with spin polarized calculation is -0.49724328 A.U.
• Energy of single silicon with non-spin polarized calculation is -3.72362005 A.U.
• Energy of single silicon with spin polarized calculation is -3.77055606 A.U.

• Energy of bulk silicon per atom is -3.93769688 A.U.