{"title":"石墨烯对花冠烯的吸附作用","authors":"Panyada Sripaturad , Ngamta Thamwattana , Amir Karton , Kyle Stevens , Duangkamon Baowan","doi":"10.1016/j.cartre.2024.100334","DOIUrl":null,"url":null,"abstract":"<div><p>Graphene has been used as a catalyst to reduce the energy barrier for corannulene inversion. For such a catalytic study, corannulene structures are normally assumed to already be in close proximity to graphene, either in the concave-up or concave-down orientation. Here we use both the Lennard-Jones potential (pair-wise dispersion model) and density functional theory calculations to show that corannulene at a distance further away from graphene can adopt various orientations to optimise its interaction with graphene.</p></div>","PeriodicalId":52629,"journal":{"name":"Carbon Trends","volume":"15 ","pages":"Article 100334"},"PeriodicalIF":3.1000,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667056924000154/pdfft?md5=f242af02db43d729115bbd47ad069328&pid=1-s2.0-S2667056924000154-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Adsorption of corannulene on graphene\",\"authors\":\"Panyada Sripaturad , Ngamta Thamwattana , Amir Karton , Kyle Stevens , Duangkamon Baowan\",\"doi\":\"10.1016/j.cartre.2024.100334\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Graphene has been used as a catalyst to reduce the energy barrier for corannulene inversion. For such a catalytic study, corannulene structures are normally assumed to already be in close proximity to graphene, either in the concave-up or concave-down orientation. Here we use both the Lennard-Jones potential (pair-wise dispersion model) and density functional theory calculations to show that corannulene at a distance further away from graphene can adopt various orientations to optimise its interaction with graphene.</p></div>\",\"PeriodicalId\":52629,\"journal\":{\"name\":\"Carbon Trends\",\"volume\":\"15 \",\"pages\":\"Article 100334\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-03-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S2667056924000154/pdfft?md5=f242af02db43d729115bbd47ad069328&pid=1-s2.0-S2667056924000154-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Carbon Trends\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2667056924000154\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Carbon Trends","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2667056924000154","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Graphene has been used as a catalyst to reduce the energy barrier for corannulene inversion. For such a catalytic study, corannulene structures are normally assumed to already be in close proximity to graphene, either in the concave-up or concave-down orientation. Here we use both the Lennard-Jones potential (pair-wise dispersion model) and density functional theory calculations to show that corannulene at a distance further away from graphene can adopt various orientations to optimise its interaction with graphene.
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