{"title":"Pd6C32: A pentagonal icositetrahedron molecule","authors":"Ling-Yan Ai , Hui-Yan Zhao , Ying Liu , Su-Ye Yu","doi":"10.1016/j.ssc.2024.115730","DOIUrl":null,"url":null,"abstract":"<div><div>A stable pentagonal icositetrahedron Pd<sub>6</sub>C<sub>32</sub> with O symmetry has been predicted using ab initio calculations. Stabilities and electronic properties of the Pd<sub>6</sub>C<sub>32</sub> cage were determined. The calculated vibrational frequencies of Pd<sub>6</sub>C<sub>32</sub> range from 81.6 cm<sup>−1</sup> to 1386.7 cm<sup>−1</sup>, with no imaginary frequency components, indicating its dynamic stability. When the molecular dynamics simulation temperature reaches 1300 K, the Pd<sub>6</sub>C<sub>32</sub> molecule can maintain the initial topological structure. The comprehensive examination of the natural bond orbital (NBO) indicates that the C-Pd bond can be characterized as a σ bond formed by two-center two-electron (2c-2e), while the Pd atoms exhibit characteristics associated with d orbitals. The hollow cavity within Pd<sub>6</sub>C<sub>32</sub> can serve as a suitable host for accommodating various atoms or molecules, thereby highlighting the advantages of investigating embedded fullerenes.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"395 ","pages":"Article 115730"},"PeriodicalIF":2.1000,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0038109824003077","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
A stable pentagonal icositetrahedron Pd6C32 with O symmetry has been predicted using ab initio calculations. Stabilities and electronic properties of the Pd6C32 cage were determined. The calculated vibrational frequencies of Pd6C32 range from 81.6 cm−1 to 1386.7 cm−1, with no imaginary frequency components, indicating its dynamic stability. When the molecular dynamics simulation temperature reaches 1300 K, the Pd6C32 molecule can maintain the initial topological structure. The comprehensive examination of the natural bond orbital (NBO) indicates that the C-Pd bond can be characterized as a σ bond formed by two-center two-electron (2c-2e), while the Pd atoms exhibit characteristics associated with d orbitals. The hollow cavity within Pd6C32 can serve as a suitable host for accommodating various atoms or molecules, thereby highlighting the advantages of investigating embedded fullerenes.
期刊介绍：
Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged.
A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions.
The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.
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