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Date Published: 10/08/2018
Online Published: 27/06/2023
Abstract Views: 24
Views PDF: 24
DOI: https://doi.org/10.52714/dthu.33.8.2018.610
Issue
No. 33 (2018): Part B - Natural Sciences
Section
Natural Sciences Issue
How to Cite
Ngo, T. H. T., Pham, M. N., & Dinh, N. T. N. (2023). Geometry structure of Si12 clusters doped by one as atom. Dong Thap University Journal of Science, 33, 72-76. https://doi.org/10.52714/dthu.33.8.2018.610

Geometry structure of Si12 clusters doped by one as atom

Thi Hong Tam Ngo1, , Minh Nguyet Pham2, Nguyen Trong Nghia Dinh1
1 Ho Chi Minh City University of Food Industry
2 University of Food Industry Ho Chi Minh City

Main Article Content

Abstract

In this article, optimization of Si12 clusters structure doped by one, two and three As atoms was performed to determine the lowest energy isomers. The density functional theory (DFT) method was used with the hybrid B3LYP functional very suitable for the Si cluster. Accordingly, the relative strength of these isomers and the pure Si clusters were assessed by calculating their binding energy. The results show that the two-As-atom-doped Si12 cluster is strongest compared with the pure Si12 cluster and Si12 clusters doped by one or three As atoms.

Article Details

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

Keywords

Silicon cluster, DFT method, geometry structure, arsenic doped silicon cluster, binding energy

References

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