Improved BHMC algorithm-based FenPtm alloy cluster structure optimization method

Abstract

The invention discloses an improved BHMC algorithm-based FenPtm alloy cluster structure optimization method. The method comprises the following steps of 1) initializing a population to obtain initial structures of an alloy cluster with a total atom number of N under the condition of various different ratios; 2) performing steepest descent local optimization on the initialized structures to obtain initialized local optimal structures; 3) performing disturbance processing on atoms of the local optimal structures, performing steepest descent local optimization, and storing lower-energy structures; 4) performing genetic local optimization processing on the structure with the lowest energy to obtain optimal element arrangement of the optimal structure in a current state; and 5) continuously repeating disturbance operator operation and genetic local optimization of the current optimal structures until a final optimal structure is searched. According to the method, the computer hardware overhead requirement is relatively low, the isomeride problem of the alloy cluster can be effectively handled, and the trapping in local optimum is avoided, so that the FenPtm alloy cluster structure optimization can be quickly and effectively realized.

Description

technical field

[0001] The present invention relates to a kind of Fe based on improved BHMC (Basin-Hopping Monte Carlo) algorithm n Pt m Alloy cluster structure optimization method. Background technique

[0002] Binary alloy nanoclusters can make full use of the synergistic effect between the electronic structure and crystal structure of the two metals to achieve the dual-functional properties of the material, thus showing chemical and physical properties superior to those of single metal clusters. , biomedicine, new materials and other fields have a wide range of applications. Among metal clusters, iron (Fe) clusters, as transition metals, are not only magnetic, but also have high reactivity and catalytic activity like other noble metal clusters, so they have great potential in the fields of information storage, energy, chemical engineering, and biomedicine. Broad application prospects. Combining iron with noble metals such as platinum (Pt), palladium (Pd), and gold (Au...

Images