Santanab Giri, Arindam Chakraborty, Pratim K Chattaraj
{"title":"Stability and aromaticity of nH(2)@B(12)N(12) (n=1-12) clusters.","authors":"Santanab Giri, Arindam Chakraborty, Pratim K Chattaraj","doi":"10.3402/nano.v2i0.5767","DOIUrl":null,"url":null,"abstract":"<p><p>Standard ab initio and density functional calculations are carried out to determine the structure, stability, and reactivity of B(12)N(12) clusters with hydrogen doping. To lend additional support, conceptual DFT-based reactivity descriptors and the associated electronic structure principles are also used. Related cage aromaticity of this B(12)N(12) and nH(2)@B(12)N(12) are analyzed through the nucleus independent chemical shift values.</p>","PeriodicalId":74237,"journal":{"name":"Nano reviews","volume":"2 ","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2011-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.3402/nano.v2i0.5767","citationCount":"17","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nano reviews","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.3402/nano.v2i0.5767","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 17
Abstract
Standard ab initio and density functional calculations are carried out to determine the structure, stability, and reactivity of B(12)N(12) clusters with hydrogen doping. To lend additional support, conceptual DFT-based reactivity descriptors and the associated electronic structure principles are also used. Related cage aromaticity of this B(12)N(12) and nH(2)@B(12)N(12) are analyzed through the nucleus independent chemical shift values.
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
