Probing the structural evolution, electronic and vibrational properties of neutral and anionic calcium-doped magnesium clusters
Metallic clusters have received tremendous interest due to the unusual structure and bonding along with potential as the motif for novel nanomaterials. Herein, the global minimum structures of neutral and anionic Mgn0/− and CaMgn0/− (n = 2–15) clusters have been searched by utilizing the CALYPSO pro...
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| Format: | Article |
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Elsevier
2022-07-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379722003424 |
| _version_ | 1818546931378421760 |
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| author | Su Hong Liu Ya Jie Qi Yu Zhu Jin Yu Ying Wang Cong Liu Pei Sun Kai Ge Cheng Ming Xing Zhao Xiang Nan Li |
| author_facet | Su Hong Liu Ya Jie Qi Yu Zhu Jin Yu Ying Wang Cong Liu Pei Sun Kai Ge Cheng Ming Xing Zhao Xiang Nan Li |
| author_sort | Su Hong Liu |
| collection | DOAJ |
| description | Metallic clusters have received tremendous interest due to the unusual structure and bonding along with potential as the motif for novel nanomaterials. Herein, the global minimum structures of neutral and anionic Mgn0/− and CaMgn0/− (n = 2–15) clusters have been searched by utilizing the CALYPSO program with subsequent DFT calculations. For each cluster size, a large number of stable structures were converged, and then, the most stable ones were identified in light of the PES spectra and total energies. The results show that the most stable structures transform from planar to three-dimensional geometry at n = 3 and the hollow framework at n = 8, then to filled cage-like structure at n = 13. For all CaMgn0/− clusters, the Ca atom prefers to occupy the external capped site. The simulated PES, IR, and Raman spectra could provide additional ways to identify the structure of these clusters in the following experiments. In the range of studied size, a tower-like CaMg9 cluster is uncovered and proved to be a magic number cluster with superior stability. Analysis of charge transfer, molecular orbitals, multi-center bonds, and ELF reveals that the CaMg9 has 20 valence electrons of closed-shell 1S21P61D102S2 and more strong Ca-Mg bonds caused by spd hybridization. |
| first_indexed | 2024-12-12T07:59:50Z |
| format | Article |
| id | doaj.art-e36db44904874fa3bf1a644dceba706c |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-12-12T07:59:50Z |
| publishDate | 2022-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-e36db44904874fa3bf1a644dceba706c2022-12-22T00:32:11ZengElsevierResults in Physics2211-37972022-07-0138105635Probing the structural evolution, electronic and vibrational properties of neutral and anionic calcium-doped magnesium clustersSu Hong Liu0Ya Jie Qi1Yu Zhu Jin2Yu Ying Wang3Cong Liu4Pei Sun5Kai Ge Cheng6Ming Xing Zhao7Xiang Nan Li8School of Mathematics and Information Science, Baoji University of Arts and Sciences, Baoji 721016, China; Corresponding author.School of Mathematics and Information Science, Baoji University of Arts and Sciences, Baoji 721016, ChinaSchool of Mathematics and Information Science, Baoji University of Arts and Sciences, Baoji 721016, ChinaSchool of Mathematics and Information Science, Baoji University of Arts and Sciences, Baoji 721016, ChinaSchool of Mathematics and Information Science, Baoji University of Arts and Sciences, Baoji 721016, ChinaCollege of Physics and Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, ChinaCollege of Physics and Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, ChinaCollege of Physics and Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, ChinaCollege of Physics and Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, ChinaMetallic clusters have received tremendous interest due to the unusual structure and bonding along with potential as the motif for novel nanomaterials. Herein, the global minimum structures of neutral and anionic Mgn0/− and CaMgn0/− (n = 2–15) clusters have been searched by utilizing the CALYPSO program with subsequent DFT calculations. For each cluster size, a large number of stable structures were converged, and then, the most stable ones were identified in light of the PES spectra and total energies. The results show that the most stable structures transform from planar to three-dimensional geometry at n = 3 and the hollow framework at n = 8, then to filled cage-like structure at n = 13. For all CaMgn0/− clusters, the Ca atom prefers to occupy the external capped site. The simulated PES, IR, and Raman spectra could provide additional ways to identify the structure of these clusters in the following experiments. In the range of studied size, a tower-like CaMg9 cluster is uncovered and proved to be a magic number cluster with superior stability. Analysis of charge transfer, molecular orbitals, multi-center bonds, and ELF reveals that the CaMg9 has 20 valence electrons of closed-shell 1S21P61D102S2 and more strong Ca-Mg bonds caused by spd hybridization.http://www.sciencedirect.com/science/article/pii/S2211379722003424CaMgn0/− clustersCALYPSODFTStructure evolutionElectronic properties |
| spellingShingle | Su Hong Liu Ya Jie Qi Yu Zhu Jin Yu Ying Wang Cong Liu Pei Sun Kai Ge Cheng Ming Xing Zhao Xiang Nan Li Probing the structural evolution, electronic and vibrational properties of neutral and anionic calcium-doped magnesium clusters Results in Physics CaMgn0/− clusters CALYPSO DFT Structure evolution Electronic properties |
| title | Probing the structural evolution, electronic and vibrational properties of neutral and anionic calcium-doped magnesium clusters |
| title_full | Probing the structural evolution, electronic and vibrational properties of neutral and anionic calcium-doped magnesium clusters |
| title_fullStr | Probing the structural evolution, electronic and vibrational properties of neutral and anionic calcium-doped magnesium clusters |
| title_full_unstemmed | Probing the structural evolution, electronic and vibrational properties of neutral and anionic calcium-doped magnesium clusters |
| title_short | Probing the structural evolution, electronic and vibrational properties of neutral and anionic calcium-doped magnesium clusters |
| title_sort | probing the structural evolution electronic and vibrational properties of neutral and anionic calcium doped magnesium clusters |
| topic | CaMgn0/− clusters CALYPSO DFT Structure evolution Electronic properties |
| url | http://www.sciencedirect.com/science/article/pii/S2211379722003424 |
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