DataSET for: Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization

This data set contains the minimal file necessary to reproduce the DFT calculations contained in the publication:<br> Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization. the dataset is available on GitLab: https://gitlab.com/praguelab/shuo2019_work1 (Project ID: 13583566) Final Latest tag at moment of submission: https://gitlab.com/praguelab/shuo2019_work1/-/tags/Accepted_manuscript The paper has been received for review on 16th October 2019, and accepted for publication 11th November 2019 in Journal of Physical Chemistry Chemical Physics DOI: 10.1039/c9cp05638f Preprint available on arXiv https://arxiv.org/abs/1910.01509 The work has been financed by Grantova´ Agentura, Univerzita Karlova (Grantova´ Agentura, Univerzita Karlova), OP VVV ‘‘Excellent Research Teams’’, project CUCAM, and International Mobility of Researchers at Charles University (CZ.02.2.69/0.0/0.0/16_027/0008495)本数据集包含复现该论文中密度泛函理论（Density Functional Theory，DFT）计算所需的最小文件集，对应论文标题为《通过表面功能化调控双金属与空位有序碳化钒MXenes的自旋电子与电子性质》。本数据集可在GitLab获取：https://gitlab.com/praguelab/shuo2019_work1（项目编号：13583566）。投稿时的最新最终标签为：https://gitlab.com/praguelab/shuo2019_work1/-/tags/Accepted_manuscript。该论文于2019年10月16日收到审稿受理，2019年11月11日被《物理化学化学物理》（Journal of Physical Chemistry Chemical Physics）期刊接收发表，其DOI为10.1039/c9cp05638f。该论文的预印本可在arXiv平台获取：https://arxiv.org/abs/1910.01509。本研究受到查理大学资助委员会（Grantová Agentura, Univerzita Karlova）、OP VVV“卓越研究团队”项目CUCAM，以及查理大学研究者国际流动计划（项目编号：CZ.02.2.69/0.0/0.0/16_027/0008495）资助。