{"title":"掺钠金刚烷晶体的结构和电子性能","authors":"Masood Hamadanian , Bahram Khoshnevisan , Forough Kalantari Fotooh","doi":"10.1016/j.theochem.2010.08.034","DOIUrl":null,"url":null,"abstract":"<div><p>Structural and electronic properties of solid adamantane in a FCC lattice form have been investigated using density functional theory (DFT). One, two, three and four tertiary hydrogen atoms have been substituted with Na to form C<sub>10</sub>H<sub>16-n</sub>Na<sub>n</sub>. Although, pristine adamantane shows a wide band gap and can be categorized as an insulator but, it is shown that under Na doping process, the band gap reduces and finally it become semi metallic or metallic. The same scenario in gas phase has been calculated and the results are compared with the lattice phase.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"961 1","pages":"Pages 48-54"},"PeriodicalIF":0.0000,"publicationDate":"2010-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.034","citationCount":"2","resultStr":"{\"title\":\"Structure and electronic properties of Na-doped adamantane crystals\",\"authors\":\"Masood Hamadanian , Bahram Khoshnevisan , Forough Kalantari Fotooh\",\"doi\":\"10.1016/j.theochem.2010.08.034\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Structural and electronic properties of solid adamantane in a FCC lattice form have been investigated using density functional theory (DFT). One, two, three and four tertiary hydrogen atoms have been substituted with Na to form C<sub>10</sub>H<sub>16-n</sub>Na<sub>n</sub>. Although, pristine adamantane shows a wide band gap and can be categorized as an insulator but, it is shown that under Na doping process, the band gap reduces and finally it become semi metallic or metallic. The same scenario in gas phase has been calculated and the results are compared with the lattice phase.</p></div>\",\"PeriodicalId\":16419,\"journal\":{\"name\":\"Journal of Molecular Structure-theochem\",\"volume\":\"961 1\",\"pages\":\"Pages 48-54\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-12-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.034\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure-theochem\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0166128010005683\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure-theochem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0166128010005683","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Structure and electronic properties of Na-doped adamantane crystals
Structural and electronic properties of solid adamantane in a FCC lattice form have been investigated using density functional theory (DFT). One, two, three and four tertiary hydrogen atoms have been substituted with Na to form C10H16-nNan. Although, pristine adamantane shows a wide band gap and can be categorized as an insulator but, it is shown that under Na doping process, the band gap reduces and finally it become semi metallic or metallic. The same scenario in gas phase has been calculated and the results are compared with the lattice phase.
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