Structure Library

Table of Contents

Bulk

Silicon Bulk with 111 orientation

Silicon Slab Systems

Silicon Slab

Details

VASP Parameters: plane wave energy cutoff 540 eV, energy convergence 1e-8, force convergence 10 meV.

Si:9Anth

Silicon slab with (111) faces and anthracene covalently attached in the 9 position (in the middle of its long edge). The starting structure.

Details

VASP Parameters: plane wave energy cutoff 540 eV, energy convergence 1e-5, force convergence 10 meV. The anthracene can be placed along the symmetry axis of the silicon slab so that it dodges the surface psuedo-hydrogens and does not develop a bend, however, this structure with a bend is 0.25 eV (9.67 kT or 5.76 kcal/mol) lower in energy than the stiff molecule.

Si:Tet

Silicon slab with (111) faces and tetracene covalently attached along its long edge. The starting structure.

Details

VASP Parameters: plane wave energy cutoff 540 eV, energy convergence 1e-5, force convergence 10 meV.

Si:9EA - singlet

Silicon slab with (111) faces and 9-ethylanthracene attached to the center silicon on one side of the slab.

Details

VASP Parameters: plane wave energy cutoff 540 eV, energy convergence 1e-5, force convergence 10 meV.

Si:9EA - triplet

Silicon slab with (111) faces and 9-ethylanthracene attached to the center silicon on one side of the slab. Started with the unconstrained structure above and continued with a spin constrained optimization (ISPIN = 2, NUPDOWN = 2).

Details

VASP Parameters: plane wave energy cutoff 540 eV, energy convergence 1e-5, force convergence 10 meV.

Si:9VA - singlet

Silicon slab with (111) faces and 9-vinylanthracene attached to the center silicon on one side of the slab.

Details

VASP Parameters: plane wave energy cutoff 540 eV, energy convergence 1e-5, force convergence 10 meV.

Si:9VA - triplet

Silicon slab with (111) faces and 9-vinylanthracene attached to the center silicon on one side of the slab. Started with the unconstrained structure above and continued with a spin constrained optimization (ISPIN = 2, NUPDOWN = 2).

Details

VASP Parameters: plane wave energy cutoff 540 eV, energy convergence 1e-5, force convergence 10 meV.

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Silicon Quantum Dot Systems

The LAMMPS data files were generated by opening the xyz files in VMD. Using the TkConsole, you can add a bounding box with the command pbc set {x y z} -all to set the size and pbc box -center com to ensure the center of the box is at the center of mass. Visualize the result using draw pbcbox.

Silicon QD

An approximately 30 angstrom diameter silicon quantum dot capped with hydrogens. Because of the geometry of the dot, some silicons have 2 hydrogens attached (Si-H2) to completely passivate the surface. The faces on the top and bottom (+/- z directions) are [111] terminated surfaces with only Si-H bonds.

SiQD:Si1Anth

The LAMMPS data file.

SiQD:Si2Anth

The LAMMPS data file.

SiQD:Si3Anth

The LAMMPS data file.

SiQD:Si4Anth

The LAMMPS data file.