An atomic toolkit for surface modelling with molecular adsorption
Brief Introduction
Surfkit is an open-source program for creating high Miller index crystal slab, twisted bilayer or heterostructure, and manipulating molecular adsorption at surface models to adapt especially for first principles calculations, which always limits the supercell to be as small as possible. The functions in this program allow to construct the crystal slab with minimum cell dimensions, to automatically search the optimized lattice dimension and twist angle between two slabs for forming twisted bilayer or heterostructure with minimum strain, and to adsorb molecule at specified high symmetric adsorption sites of surface models. Several options can be applied consecutively, allowing for a comprehensive workflow from a unit cell to complex surface model. The automation feature with high efficiency demonstrates its promise as an effective tool for high-throughput first principles calculations in order to study the surface related properties such as surface energy, work function, and reaction kinetics.
Features
- Crystal slab modelling: Automatically search for atomic surfaces and non-polar centers, Creation of high Miller index crystal slab;
- Construction of twisted bilayer or heterostructure, e.g. Construction of twisted graphene bilayer and graphene/MoS2 heterostructure;
- Surface models with molecular adsorption, e.g. Adsorption on 2D material and complex surface;
- Process Steps: Find conventional cell, Redefinition of crystal cell, Cleavage of crystal slab, Search twist angles with small strain, Merge slabs with twist angles, Search for adsorption site, Absorb molecule to site, etc.
Updates
- Ver.1.0.0 is the currently released, also the newest version. No update history available.
License
License statement: Surfkit is currently copyrighted and distributed free of charge for academic, scientific, and educational, and non-commercial users with our permission. Commercial users may also use this software with no cost until a license is established, or with a contract for payment for the patent or technical support. This software is provided 'as it is' without any expressed or implied warranty. To obtain the Surfkit, one can send an email with the registration form to the email: zrfcms@buaa.edu.cn