Pd6C32：五边形正四面体分子

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2024-10-25 DOI:10.1016/j.ssc.2024.115730

Ling-Yan Ai , Hui-Yan Zhao , Ying Liu , Su-Ye Yu

{"title":"Pd6C32：五边形正四面体分子","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 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.</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":"{\"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 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.</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}","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

摘要

利用 ab initio 计算预测了一种具有 O 对称性的稳定五边形正四面体 Pd6C32。确定了 Pd6C32 笼的稳定性和电子特性。计算得出的 Pd6C32 振动频率范围为 81.6 cm-1 至 1386.7 cm-1，没有虚频成分，表明其动态稳定性。当分子动力学模拟温度达到 1300 K 时，Pd6C32 分子能保持初始拓扑结构。对自然键轨道（NBO）的综合考察表明，C-Pd 键可表征为由双中心双电子（2c-2e）形成的 σ 键，而 Pd 原子则表现出与 d 轨道相关的特征。Pd6C32 中的空腔可以作为容纳各种原子或分子的合适宿主，从而凸显了研究嵌入式富勒烯的优势。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Pd6C32: A pentagonal icositetrahedron molecule

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.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

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.