{"title":"原始和掺硼三角形石墨烯的电子性质","authors":"Wang Liqin, Wang Liguang","doi":"10.1109/ICIC.2010.161","DOIUrl":null,"url":null,"abstract":"The electronic properties of pristine and B doped triangular graphene sheets have been investigated by using density functional theory calculations. After doping B atom, most of C-C bonds increase and also increase HOMO-LUMO energy gap. The effects of doping on the Milliken charges and molecular distribution have been studied as well.","PeriodicalId":176212,"journal":{"name":"2010 Third International Conference on Information and Computing","volume":"3 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2010-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Electronic Properties of Pristine and Boron-doped Triangular Graphene\",\"authors\":\"Wang Liqin, Wang Liguang\",\"doi\":\"10.1109/ICIC.2010.161\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The electronic properties of pristine and B doped triangular graphene sheets have been investigated by using density functional theory calculations. After doping B atom, most of C-C bonds increase and also increase HOMO-LUMO energy gap. The effects of doping on the Milliken charges and molecular distribution have been studied as well.\",\"PeriodicalId\":176212,\"journal\":{\"name\":\"2010 Third International Conference on Information and Computing\",\"volume\":\"3 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-06-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"2010 Third International Conference on Information and Computing\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1109/ICIC.2010.161\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"2010 Third International Conference on Information and Computing","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/ICIC.2010.161","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Electronic Properties of Pristine and Boron-doped Triangular Graphene
The electronic properties of pristine and B doped triangular graphene sheets have been investigated by using density functional theory calculations. After doping B atom, most of C-C bonds increase and also increase HOMO-LUMO energy gap. The effects of doping on the Milliken charges and molecular distribution have been studied as well.
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