Interaction in Li@Fullerenes and Li<sup>+</sup>@Fullerenes: First Principle Insights to Li-Based Endohedral Fullerenes
This work reveals first principle results of the endohedral fullerenes made from neutral or charged single atomic lithium (Li or Li<sup>+</sup>) encapsulated in fullerenes with various cage sizes. According to the calculated binding energies, it is found that the encapsulation of a singl...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-04-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/9/4/630 |
| _version_ | 1818307031588667392 |
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| author | Hongcun Bai Hongfeng Gao Wei Feng Yaping Zhao Yuhua Wu |
| author_facet | Hongcun Bai Hongfeng Gao Wei Feng Yaping Zhao Yuhua Wu |
| author_sort | Hongcun Bai |
| collection | DOAJ |
| description | This work reveals first principle results of the endohedral fullerenes made from neutral or charged single atomic lithium (Li or Li<sup>+</sup>) encapsulated in fullerenes with various cage sizes. According to the calculated binding energies, it is found that the encapsulation of a single lithium atom is energetically more favorable than that of lithium cation. Lithium, in both atomic and cationic forms, exhibits a clear tendency to depart from the center in large cages. Interaction effects dominate the whole encapsulation process of lithium to carbon cages. Further, the nature of the interaction between Li (or Li<sup>+</sup>) and carbon cages is discussed based on reduced density gradient, energy decomposition analysis, and charge transfer. |
| first_indexed | 2024-12-13T06:51:55Z |
| format | Article |
| id | doaj.art-048678cb45da456187361030febe4f6a |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-12-13T06:51:55Z |
| publishDate | 2019-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-048678cb45da456187361030febe4f6a2022-12-21T23:56:06ZengMDPI AGNanomaterials2079-49912019-04-019463010.3390/nano9040630nano9040630Interaction in Li@Fullerenes and Li<sup>+</sup>@Fullerenes: First Principle Insights to Li-Based Endohedral FullerenesHongcun Bai0Hongfeng Gao1Wei Feng2Yaping Zhao3Yuhua Wu4State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, Ningxia, ChinaState Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, Ningxia, ChinaState Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, Ningxia, ChinaState Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, Ningxia, ChinaState Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, Ningxia, ChinaThis work reveals first principle results of the endohedral fullerenes made from neutral or charged single atomic lithium (Li or Li<sup>+</sup>) encapsulated in fullerenes with various cage sizes. According to the calculated binding energies, it is found that the encapsulation of a single lithium atom is energetically more favorable than that of lithium cation. Lithium, in both atomic and cationic forms, exhibits a clear tendency to depart from the center in large cages. Interaction effects dominate the whole encapsulation process of lithium to carbon cages. Further, the nature of the interaction between Li (or Li<sup>+</sup>) and carbon cages is discussed based on reduced density gradient, energy decomposition analysis, and charge transfer.https://www.mdpi.com/2079-4991/9/4/630lithium ionendohedral fullerenesreduced density gradientenergy decomposition analysisDFT |
| spellingShingle | Hongcun Bai Hongfeng Gao Wei Feng Yaping Zhao Yuhua Wu Interaction in Li@Fullerenes and Li<sup>+</sup>@Fullerenes: First Principle Insights to Li-Based Endohedral Fullerenes Nanomaterials lithium ion endohedral fullerenes reduced density gradient energy decomposition analysis DFT |
| title | Interaction in Li@Fullerenes and Li<sup>+</sup>@Fullerenes: First Principle Insights to Li-Based Endohedral Fullerenes |
| title_full | Interaction in Li@Fullerenes and Li<sup>+</sup>@Fullerenes: First Principle Insights to Li-Based Endohedral Fullerenes |
| title_fullStr | Interaction in Li@Fullerenes and Li<sup>+</sup>@Fullerenes: First Principle Insights to Li-Based Endohedral Fullerenes |
| title_full_unstemmed | Interaction in Li@Fullerenes and Li<sup>+</sup>@Fullerenes: First Principle Insights to Li-Based Endohedral Fullerenes |
| title_short | Interaction in Li@Fullerenes and Li<sup>+</sup>@Fullerenes: First Principle Insights to Li-Based Endohedral Fullerenes |
| title_sort | interaction in li fullerenes and li sup sup fullerenes first principle insights to li based endohedral fullerenes |
| topic | lithium ion endohedral fullerenes reduced density gradient energy decomposition analysis DFT |
| url | https://www.mdpi.com/2079-4991/9/4/630 |
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