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Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional method

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 materia...

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Detalles Bibliográficos
Autores principales: Shibata, Kiyou, Suzuki, Eiki, Mizoguchi, Teruyasu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8040128/
https://www.ncbi.nlm.nih.gov/pubmed/33869695
http://dx.doi.org/10.1016/j.dib.2021.106968
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author Shibata, Kiyou
Suzuki, Eiki
Mizoguchi, Teruyasu
author_facet Shibata, Kiyou
Suzuki, Eiki
Mizoguchi, Teruyasu
author_sort Shibata, Kiyou
collection PubMed
description 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 (Z = 1) to Ra (Z = 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.
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spelling pubmed-80401282021-04-15 Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional method Shibata, Kiyou Suzuki, Eiki Mizoguchi, Teruyasu Data Brief Data Article 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 (Z = 1) to Ra (Z = 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. Elsevier 2021-03-18 /pmc/articles/PMC8040128/ /pubmed/33869695 http://dx.doi.org/10.1016/j.dib.2021.106968 Text en © 2021 The Authors. Published by Elsevier Inc. https://creativecommons.org/licenses/by/4.0/This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Data Article
Shibata, Kiyou
Suzuki, Eiki
Mizoguchi, Teruyasu
Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional method
title Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional method
title_full Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional method
title_fullStr Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional method
title_full_unstemmed Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional method
title_short Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional method
title_sort dataset on structure and physical properties of stable diatomic systems based on van der waals density functional method
topic Data Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8040128/
https://www.ncbi.nlm.nih.gov/pubmed/33869695
http://dx.doi.org/10.1016/j.dib.2021.106968
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