Computational Investigations of Structural Stability, Electronic Structure, and Charge Density Analysis of Boron-Doped Single-Walled Carbon Nanotube

  1. Riri JonuartiORCID Logo and
  2.   SuprijadiORCID Logo

Submitting author affiliation: Universitas Negeri Padang, Padang, Indonesia

Beilstein Arch. 2021, 202112. https://doi.org/10.3762/bxiv.2021.12.v1

Published 22 Feb 2021

  • Preprint

Abstract

We perform the density functional theory (DFT) method to investigate the structural stability, the electronic structure, and the charge density distribution and transfer of the eight boron-doped (4, 0) single-walled carbon nanotube (B-doped SWCNT) systems. The eight B-doped (4, 0) SWCNT systems are distinguished by the number of B atoms substituting C atoms in a (4, 0) SWCNT structure. We find that all B-doped (4, 0) SWCNT structures are formed spontaneously marked by their negative formation energy. Also, all of these new systems have the stable structures. Then, surprisingly, we invent that the substitution doping B atoms retains the electronic properties of (4, 0) SWCNT. This is in contrast to other cases of impurities which alter the electronic properties of the doped structures. In addition, the distribution of charges between boron and carbon in the B-doped (4, 0) SWCNT structures indicates that there are electrostatic attractions between these two types of atoms. It shows that the presence of B atoms can be accepted by a defective (4, 0) SWCNT in order to establish a new integrated B-doped SWCNT structure.

Keywords: B-doped (4, 0) SWCNT; structural stability; electronic structure; charge density distribution; density functional theory (DFT)

Supporting Information

Format: DOCX Size: 9.0 KB   Download

How to Cite

When a peer-reviewed version of this preprint is available, this information will be updated in the information box above. If no peer-reviewed version is available, please cite this preprint using the following information:

Jonuarti, R.; Suprijadi,  . Beilstein Arch. 2021, 202112. doi:10.3762/bxiv.2021.12.v1

Download Citation
Download RIS (Reference Manager) Download BIB (BIBTEX)

© 2021 Jonuarti and Suprijadi; licensee Beilstein-Institut.
This is an open access work under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0). Please note that the reuse, redistribution and reproduction in particular requires that the author(s) and source are credited and that individual graphics may be subject to special legal provisions.
The license is subject to the Beilstein Archives terms and conditions: (https://www.beilstein-archives.org/xiv/terms)

Other Beilstein-Institut Open Science Activities

Logo
Logo
Logo
Symposia