{"title":"Ab Initio Modelling of B and N in C29 and C29H24 Nanodiamond","authors":"A. Barnard, S. Russo, I. Snook","doi":"10.1063/1.1568935","DOIUrl":"https://doi.org/10.1063/1.1568935","url":null,"abstract":"An ab initio density functional theory study of the structure and stability of a select group of dopants in a diamond nanocrystal is presented. The dopants studied here are boron and nitrogen. These atoms have been included substitutionally in the center of a 29 atom nanodiamond crystal, and the entire structure relaxed using the Vienna Ab Initio Simulation Package. The relaxed structures are then described by the relaxation energy, the structural (total) energy and a qualitative examination of the overall change in structure and bonding, considered via examination of the electron charge density. It is anticipated that these results will provide a better understanding of the crystal stability of doped nanodiamonds for use in diamondoid nanodevices.","PeriodicalId":190251,"journal":{"name":"ChemRN: Physical Organic Chemistry (Topic)","volume":"19 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2003-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122856903","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}