{"title":"FCC金纳米团簇的结构蓝图：由四面体Au4和八面体Au6几何模块组装成Au188(SR)60和Au110(SR)48","authors":"Youqiong Fang, Pu Wang, Yong Pei* and Lin Xiong*, ","doi":"10.1021/acs.jpclett.5c0096210.1021/acs.jpclett.5c00962","DOIUrl":null,"url":null,"abstract":"<p >Employing the fundamental building blocks of face-centered cubic (FCC) crystals, tetrahedral Au<sub>4</sub>, and octahedral Au<sub>6</sub> as innermost kernel structures, we predicted the geometric configurations of FCC-type Au<sub>188</sub>(SR)<sub>60</sub> and Au<sub>110</sub>(SR)<sub>48</sub> through core–shell growth patterns. Calculations of the average formation energy (<i>E</i><sub>ave</sub>) demonstrate the favorable structural stability of Au<sub>188</sub>(SR)<sub>60</sub> and Au<sub>110</sub>(SR)<sub>48</sub>. The density of states (DOS) plot reveals discrete orbital energy levels in both clusters and molecule-like multipeak features in their absorption spectra, indicating their classification as excitons. Furthermore, in the core–shell FCC-type RS-AuNCs system, the variation of the HOMO–LUMO energy gap exhibits a markedly distinct behavior compared with cubic FCC-type RS-AuNCs, demonstrating a sharp decline analogous to the trend observed in large-sized <i>D</i><sub><i>h</i></sub> and <i>I</i><sub><i>h</i></sub> configuration systems. These phenomena highlight the pivotal role of cluster configurations in regulating their electronic structures, providing novel theoretical insights for understanding structure–property relationships in nanoclusters.</p>","PeriodicalId":62,"journal":{"name":"The Journal of Physical Chemistry Letters","volume":"16 19","pages":"4675–4682 4675–4682"},"PeriodicalIF":4.6000,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Architectural Blueprint of FCC Gold Nanoclusters: Modular Assembly of Au188(SR)60 and Au110(SR)48 from Tetrahedral Au4 and Octahedral Au6 Geometric Modules\",\"authors\":\"Youqiong Fang, Pu Wang, Yong Pei* and Lin Xiong*, \",\"doi\":\"10.1021/acs.jpclett.5c0096210.1021/acs.jpclett.5c00962\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Employing the fundamental building blocks of face-centered cubic (FCC) crystals, tetrahedral Au<sub>4</sub>, and octahedral Au<sub>6</sub> as innermost kernel structures, we predicted the geometric configurations of FCC-type Au<sub>188</sub>(SR)<sub>60</sub> and Au<sub>110</sub>(SR)<sub>48</sub> through core–shell growth patterns. Calculations of the average formation energy (<i>E</i><sub>ave</sub>) demonstrate the favorable structural stability of Au<sub>188</sub>(SR)<sub>60</sub> and Au<sub>110</sub>(SR)<sub>48</sub>. The density of states (DOS) plot reveals discrete orbital energy levels in both clusters and molecule-like multipeak features in their absorption spectra, indicating their classification as excitons. Furthermore, in the core–shell FCC-type RS-AuNCs system, the variation of the HOMO–LUMO energy gap exhibits a markedly distinct behavior compared with cubic FCC-type RS-AuNCs, demonstrating a sharp decline analogous to the trend observed in large-sized <i>D</i><sub><i>h</i></sub> and <i>I</i><sub><i>h</i></sub> configuration systems. These phenomena highlight the pivotal role of cluster configurations in regulating their electronic structures, providing novel theoretical insights for understanding structure–property relationships in nanoclusters.</p>\",\"PeriodicalId\":62,\"journal\":{\"name\":\"The Journal of Physical Chemistry Letters\",\"volume\":\"16 19\",\"pages\":\"4675–4682 4675–4682\"},\"PeriodicalIF\":4.6000,\"publicationDate\":\"2025-05-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Physical Chemistry Letters\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jpclett.5c00962\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry Letters","FirstCategoryId":"1","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jpclett.5c00962","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Architectural Blueprint of FCC Gold Nanoclusters: Modular Assembly of Au188(SR)60 and Au110(SR)48 from Tetrahedral Au4 and Octahedral Au6 Geometric Modules
Employing the fundamental building blocks of face-centered cubic (FCC) crystals, tetrahedral Au4, and octahedral Au6 as innermost kernel structures, we predicted the geometric configurations of FCC-type Au188(SR)60 and Au110(SR)48 through core–shell growth patterns. Calculations of the average formation energy (Eave) demonstrate the favorable structural stability of Au188(SR)60 and Au110(SR)48. The density of states (DOS) plot reveals discrete orbital energy levels in both clusters and molecule-like multipeak features in their absorption spectra, indicating their classification as excitons. Furthermore, in the core–shell FCC-type RS-AuNCs system, the variation of the HOMO–LUMO energy gap exhibits a markedly distinct behavior compared with cubic FCC-type RS-AuNCs, demonstrating a sharp decline analogous to the trend observed in large-sized Dh and Ih configuration systems. These phenomena highlight the pivotal role of cluster configurations in regulating their electronic structures, providing novel theoretical insights for understanding structure–property relationships in nanoclusters.
期刊介绍：
The Journal of Physical Chemistry (JPC) Letters is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, chemical physicists, physicists, material scientists, and engineers. An important criterion for acceptance is that the paper reports a significant scientific advance and/or physical insight such that rapid publication is essential. Two issues of JPC Letters are published each month.
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