Kurt Irvin Rojas^1*, Luong Thi Ta^1,2*, Shunsuke Naka^1*, Yoshitada Morikawa^1,3*, Ikutaro Hamada^1*

1 Department of Precision Engineering, Graduate School of Engineering, The University of Osaka, 2-1 Yamadaoka, Suita, Osaka, 565-0871, Japan

2 Department of Chemistry, Institute of Environment, Vietnam Maritime University, Le Chan, Haiphong, 18000, Vietnam

3 Research Center for Precision Engineering, Graduate School of Engineering, The University of Osaka, 2-1 Yamadaoka, Suita, Osaka, 565-0871, Japan

* Corresponding authors emails: krojas@cp.prec.eng.osaka-u.ac.jp, ttluong@cp.prec.eng.osaka-u.ac.jp, snaka@cp.prec.eng.osaka-u.ac.jp, morikawa@prec.eng.osaka-u.ac.jp, ihamada@prec.eng.osaka-u.ac.jp

DOI10.24435/materialscloud:kg-2f [version v1]

Publication date: May 23, 2025

How to cite this record

Kurt Irvin Rojas, Luong Thi Ta, Shunsuke Naka, Yoshitada Morikawa, Ikutaro Hamada, Dataset for vibrational recognition of local structures in hydrogen boride sheets, Materials Cloud Archive 2025.83 (2025), https://doi.org/10.24435/materialscloud:kg-2f

Description

We present a comprehensive vibrational analysis of hydrogen boride sheet through first-principles calculations, focusing on a variety of local structural configurations including surfaces, edges, and bilayer models - some of which contains vacancy and substitutional defects. A database of vibrational modes and simulated infrared spectra was constructed, revealing distinct spectral features that serve as characteristic fingerprints for different bonding environments. By analyzing mode distributions with respect to coordination environments, we identify the distinct contributions of terminal and bridging hydrogen atoms to specific spectral regions. The results show that structural modifications, such as interlayer stacking and edge termination, have a significant influence on vibrational characteristics, particularly in the intermediate and high frequency regions. The vibrational database enables the precise interpretation of infrared spectra and offers a reliable reference for model selection and peak analysis in both experimental and theoretical studies on hydrogen boride sheet and related materials. This archive contains the database compiled from this study, comprising (i) optimized structure files, (ii) energy and force datasets used to construct the Hessian matrix and (iii) the results from the vibrational analytics, such as simulated IR spectra and mode visualizations. The database was designed for maximum accessibility; consequently, all data are supplied in multiple standard formats.

Materials Cloud sections using this data

Files

File name	Size	Description
hb-vibir-data.7z MD5md5:93ad5e9a93fdcbb7305a0822de324035	6.1 GiB	A 7-zip compressed folder containing the structure files and vibrational dataset
README.txt MD5md5:b5278e8c6fa34dc228fca793af080d22	2.9 KiB	Detailed description of data contents

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

density-functional theory spectroscopy hydrogen boride sheets two-dimensional