Adsorption of phenanthroline and its derivatives on Au (111) surface - Influence of substitution on structure and electronic properties

Presented data includes output files corresponding to structure optimisation of the systems dealt in the article. Refer the articles to understand the nomenclature and configuration.

本次提交的数据集包含与本文所涉研究体系结构优化对应的输出文件。请参阅本文以了解相关命名规则与配置方案。