Theoretical and Computational Chemistry

Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo.

Authors

  • Andrei L. Tchougreeff Frumkin Institute of Physical Chemistry and Electrochemistry ,
  • Timofey Kuhsnir Frumkin Institute of Physical Chemistry and Electrochemistry ,
  • Ilya Popov Frumkin Institute of Physical Chemistry and Electrochemistry

Abstract

We present a software package GoGreenGo -- aimed to model local perturbations of periodic systems due to either chemisorption or point defects. The electronic structure of an ideal crystal is obtained by worldwide distributed standard quantum physics/chemistry codes, then processed by various tools performing projection to atomic orbital basis sets. Starting from this, the perturbation is addressed by GoGreenGo with use of the Green's functions formalism, which allows to evaluate its effect on the electronic structure, density matrix and energy of the system. In the present contribution the main accent is made on processes of chemical nature such as chemisorption or doping. We address a general theory and its computational implementation supported by a series of test calculations for benchmark model solids: simple, face-centered and body-centered cubium systems. In addition, more realistic problems of local perturbations in graphene lattice such as lattice substitution, vacancy and "on-top" chemisorption are considered.

Content

Thumbnail image of GoGreenGo.pdf

Supplementary material

Thumbnail image of SupMat.pdf
Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo. Supporting Material.
Analytical estimates used for testing

Supplementary weblinks