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Program for orientating crystal surfaces

Authors
Journal
Computers & Chemistry
0097-8485
Publisher
Elsevier
Publication Date
Volume
15
Issue
1
Identifiers
DOI: 10.1016/0097-8485(91)80029-l
Disciplines
  • Chemistry
  • Physics

Abstract

Abstract Optional surfaces or terraces and steps belonging to a given surface of a crystal lattice are constructed and then rotated in order to get them parallel to the xy-plane of the coordinate system. The cartesian coordinates of the lattice points before and after rotation are obtained. The orientation after rotation facilitates joining the coordinates of adsorbate atoms to those of substrate surface atoms, and thus preparing the input data for quantum chemical calculations in surface science, chemisorption and heterogeneous catalysis.

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