Shibata Kiyou, Suzuki Eiki, Mizoguchi Teruyasu
Institute of Industrial Science, the University of Tokyo, 4-6-1, Komaba, Meguro-ku, Tokyo 153-8505, Japan.
Data Brief. 2021 Mar 18;36:106968. doi: 10.1016/j.dib.2021.106968. eCollection 2021 Jun.
With the influence of progress in the materials informatics, development of fundamental database has been attracting growing interest. The bonding between atoms is essential component of all kinds of materials and govern their structure, stability, and properties. When we try to understand a material by breaking it down into microscopic components, bonding of diatomic system is the most fundamental. In the field of spectroscopy, diatomic molecular spectroscopy data has been studied well, and the diatomic molecular spectroscopy database [1] has been constructed recently. Concerning electronic structure, however, there is no easily accessible database of diatomic system. In order to develop a database of diatomic systems, it is important to consider adequate interaction. In addition to covalent bonding, van der Waals (vdW) interaction is also known to play an essential role especially in describing weak bonding systems such as noble gas dimers, atomic or molecular absorption, and layered materials. Thus, vdW interaction must be considered to develop database of diatomic systems so that it can be used for general purposes. One of its theoretical implementations is vdW density functional (vdW-DF) method [2], which has been developed within the framework of density functional theory 3 (DFT) and has been showing its effectiveness as general-purpose method. In this data article, we provide a vdW-DF-based calculation dataset focusing on diatomic systems. All diatomic systems containing atoms from H ( = 1) to Ra ( = 88) were considered, and stable structures and properties of more than 2,900 stable diatomic systems has been calculated correctly. This cyclopedic dataset of diatomic systems with consideration of vdW interaction can be useful building blocks for understanding, describing, and predicting interaction of atoms.
随着材料信息学的发展，基础数据库的开发越来越受到关注。原子间的键合是各类材料的基本组成部分，决定着它们的结构、稳定性和性质。当我们试图通过将材料分解为微观成分来理解它时，双原子体系的键合是最基本的。在光谱学领域，双原子分子光谱数据已经得到了充分研究，并且最近已经构建了双原子分子光谱数据库[1]。然而，关于电子结构，目前还没有容易获取的双原子体系数据库。为了开发双原子体系数据库，考虑适当的相互作用非常重要。除了共价键合，范德华（vdW）相互作用在描述诸如稀有气体二聚体、原子或分子吸收以及层状材料等弱键合体系中也起着至关重要的作用。因此，在开发双原子体系数据库时必须考虑vdW相互作用，以便使其能够用于一般用途。其理论实现之一是vdW密度泛函（vdW-DF）方法[2]，该方法是在密度泛函理论3（DFT）的框架内开发的，并且已经作为一种通用方法显示出其有效性。在这篇数据文章中，我们提供了一个基于vdW-DF的计算数据集，重点关注双原子体系。考虑了从H（Z = 1）到Ra（Z = 88）的所有双原子体系，并且已经正确计算了2900多个稳定双原子体系的稳定结构和性质。这个考虑了vdW相互作用的双原子体系百科数据集可以作为理解、描述和预测原子间相互作用的有用构建块。
