Surface Atlas

Concepts

Surface science, in a useful order

Start with three-dimensional crystal structure, then derive the plane, surface repeat, adsorption geometry, and energetics before implementing and checking the model in ASE.

  1. Step 01 · Structure

    Bulk structure

    Build the six atlas structures from translation vectors and atomic positions, then compare their coordination and layer stacking.

  2. Step 02 · Orientation

    Planes and indices

    Relate direct- and reciprocal-space descriptions of a plane, read cubic and hexagonal indices, and separate orientation from termination.

  3. Step 03 · Periodicity

    Surface cells

    Define the two-dimensional repeat, choose a reference cell, and turn an ideal surface into a finite periodic slab.

  4. Step 04 · Coordination

    Adsorption sites

    Separate lateral registry from height and orientation, then compare coordination, subsurface registry, steps, and coverage.

  5. Step 05 · Energetics

    Energetics and stability

    Separate ideal terminations from relaxed structures, local minima, surface energies, and environment-dependent stability.

  6. Step 06 · Practice

    Reproducible ASE workflow

    Map the crystallography to explicit ASE parameters, inspect the result, converge the model, and preserve its provenance.

Each chapter builds on the preceding one, cites key claims inline, and ends with a reusable reference list. Once the sequence is clear, use the surface builder to inspect an arbitrary orientation.