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Static and dynamical isomerization of Cu(38) cluster
The lowest-energy geometrical and electronic structures of Cu(38) cluster are investigated by density-functional calculations combined with a genetic algorithm based on a many body semi-empirical interatomic potential, the traditional FCC-truncated Octahedron (OH) and an incomplete-Mackay icosahedro...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6527573/ https://www.ncbi.nlm.nih.gov/pubmed/31110223 http://dx.doi.org/10.1038/s41598-019-44055-z |
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author | Zhang, Chuanchuan Duan, Haiming Lv, Xin Cao, Biaobing Abliz, Ablat Wu, Zhaofeng Long, Mengqiu |
author_facet | Zhang, Chuanchuan Duan, Haiming Lv, Xin Cao, Biaobing Abliz, Ablat Wu, Zhaofeng Long, Mengqiu |
author_sort | Zhang, Chuanchuan |
collection | PubMed |
description | The lowest-energy geometrical and electronic structures of Cu(38) cluster are investigated by density-functional calculations combined with a genetic algorithm based on a many body semi-empirical interatomic potential, the traditional FCC-truncated Octahedron (OH) and an incomplete-Mackay icosahedron (IMI) are recognized as the two lowest energy structures (energetically degenerate isomers) but with different electronic structures: a semiconductor-type with the energy-gap of 0.356 eV for the IMI and a metallic-type with negligible gap for the OH, which is in good agreement with the experimental results. The electron affinity and ionization potential of Cu(38) are also discussed and compared with the observations of the ultraviolet photoelectron spectroscopy experiments. The dynamical isomerization of the OH-like and IMI-like structures of Cu(38) is revealed to dominate the pre-melting stage through the investigation by the molecular dynamics annealing simulations. |
format | Online Article Text |
id | pubmed-6527573 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-65275732019-05-30 Static and dynamical isomerization of Cu(38) cluster Zhang, Chuanchuan Duan, Haiming Lv, Xin Cao, Biaobing Abliz, Ablat Wu, Zhaofeng Long, Mengqiu Sci Rep Article The lowest-energy geometrical and electronic structures of Cu(38) cluster are investigated by density-functional calculations combined with a genetic algorithm based on a many body semi-empirical interatomic potential, the traditional FCC-truncated Octahedron (OH) and an incomplete-Mackay icosahedron (IMI) are recognized as the two lowest energy structures (energetically degenerate isomers) but with different electronic structures: a semiconductor-type with the energy-gap of 0.356 eV for the IMI and a metallic-type with negligible gap for the OH, which is in good agreement with the experimental results. The electron affinity and ionization potential of Cu(38) are also discussed and compared with the observations of the ultraviolet photoelectron spectroscopy experiments. The dynamical isomerization of the OH-like and IMI-like structures of Cu(38) is revealed to dominate the pre-melting stage through the investigation by the molecular dynamics annealing simulations. Nature Publishing Group UK 2019-05-20 /pmc/articles/PMC6527573/ /pubmed/31110223 http://dx.doi.org/10.1038/s41598-019-44055-z Text en © The Author(s) 2019 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Zhang, Chuanchuan Duan, Haiming Lv, Xin Cao, Biaobing Abliz, Ablat Wu, Zhaofeng Long, Mengqiu Static and dynamical isomerization of Cu(38) cluster |
title | Static and dynamical isomerization of Cu(38) cluster |
title_full | Static and dynamical isomerization of Cu(38) cluster |
title_fullStr | Static and dynamical isomerization of Cu(38) cluster |
title_full_unstemmed | Static and dynamical isomerization of Cu(38) cluster |
title_short | Static and dynamical isomerization of Cu(38) cluster |
title_sort | static and dynamical isomerization of cu(38) cluster |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6527573/ https://www.ncbi.nlm.nih.gov/pubmed/31110223 http://dx.doi.org/10.1038/s41598-019-44055-z |
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