{"title":"High-quality reference quantities for the LiTC set of small Li clusters","authors":"Bun Chan","doi":"10.1016/j.cplett.2024.141795","DOIUrl":null,"url":null,"abstract":"<div><div>Small lithium clusters are computed by high-level quantum chemistry. The resulting geometry, cohesive energy (CE), ionization energy (IE), and electron affinity (EA) are termed the LiTC set (Li<em><sub>n</sub></em>, <em>n</em> = 1–30). Assessment with LiTC shows B2PLYP-D3BJ and PBE-D3BJ to be reliable for geometry optimization, while a calibrated B2PLYP-D3BJ is suitable for CE, IE, and EA. While the trends for IE and EA are disorderly, the one for CE is quite smooth, and fits well to CE(<em>n</em>) = 158 (1 − <em>n</em><sup>–0.4</sup><sup>6</sup>) (kJ/mol). It suggests a cluster of ∼10,000 atoms (radius ∼ 20 nm) would yield an essentially converged CE.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"860 ","pages":"Article 141795"},"PeriodicalIF":2.9000,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics Letters","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0009261424007371","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/12/5 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Small lithium clusters are computed by high-level quantum chemistry. The resulting geometry, cohesive energy (CE), ionization energy (IE), and electron affinity (EA) are termed the LiTC set (Lin, n = 1–30). Assessment with LiTC shows B2PLYP-D3BJ and PBE-D3BJ to be reliable for geometry optimization, while a calibrated B2PLYP-D3BJ is suitable for CE, IE, and EA. While the trends for IE and EA are disorderly, the one for CE is quite smooth, and fits well to CE(n) = 158 (1 − n–0.46) (kJ/mol). It suggests a cluster of ∼10,000 atoms (radius ∼ 20 nm) would yield an essentially converged CE.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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