{"title":"Si(001)-2 × 1表面上一些6元和5元环芳香族化合物[4 + 2]环加成的理论研究:结合能和共振能的关系","authors":"Xin Lu, M. Lin, Xin Xu, Nanqin Wang, Qianer Zhang","doi":"10.1039/B104187H","DOIUrl":null,"url":null,"abstract":"By means of first-principles density functional cluster model calculations, we demonstrate that the binding energies of the [4 + 2] cycloaddition products of the 6- and 5-member ring aromatic compounds on the Si(001) surface depend strongly on their resonance energies.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"54 1","pages":"60-62"},"PeriodicalIF":0.0000,"publicationDate":"2001-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":"{\"title\":\"Theoretical study of [4 + 2] cycloadditions of some 6- and 5-member ring aromatic compounds on the Si(001)-2 × 1 surface: correlation between binding energy and resonance energy\",\"authors\":\"Xin Lu, M. Lin, Xin Xu, Nanqin Wang, Qianer Zhang\",\"doi\":\"10.1039/B104187H\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"By means of first-principles density functional cluster model calculations, we demonstrate that the binding energies of the [4 + 2] cycloaddition products of the 6- and 5-member ring aromatic compounds on the Si(001) surface depend strongly on their resonance energies.\",\"PeriodicalId\":20106,\"journal\":{\"name\":\"PhysChemComm\",\"volume\":\"54 1\",\"pages\":\"60-62\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2001-06-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"PhysChemComm\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1039/B104187H\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"PhysChemComm","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1039/B104187H","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Theoretical study of [4 + 2] cycloadditions of some 6- and 5-member ring aromatic compounds on the Si(001)-2 × 1 surface: correlation between binding energy and resonance energy
By means of first-principles density functional cluster model calculations, we demonstrate that the binding energies of the [4 + 2] cycloaddition products of the 6- and 5-member ring aromatic compounds on the Si(001) surface depend strongly on their resonance energies.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
