Data for "Towards Clean Energy and Environment: a Deep-mind First-Principles Design of a Metallic 2D Li2BC Sheet"
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https://zenodo.org/record/14835495
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资源简介：
This repository contains the underlying computational data and input/output files for the manuscript “Towards Clean Energy and Environment: a Deep-mind First-Principles Design of a Metallic 2D Li2BC Sheet.” Data include geometry optimizations, phonon calculations, adsorption studies (H₂, Li, and pollutant gases), ab initio molecular dynamics runs, and conductivity simulations, all performed via Density Functional Theory. Each subfolder features a README explaining the specific calculations and how they relate to the manuscript.
创建时间：
2025-04-12
