A computational NMR study of nitrogen substitutional impurity in the armchair BeO nanotube

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• 作者：Goodarz Mohseni Roozbahani ; ^{Goodarz_Mohseni@yahoo.com} ; Ahmad Seif
• 关键词：Beryllium monoxide nanotubes ; Density functional theory ; Nitrogen doped
• 刊名：Superlattices and Microstructures
• 出版年：2012
• 出版时间：March 2012
• 年：2012
• 卷：51
• 期：3
• 页码：363-371
• 全文大小：434 K

文摘

The properties of nitrogen doped model of (5, 5) armchair beryllium monoxide nanotubes (BeONTs) have been investigated by density functional theory (DFT) and chemical shift parameters were calculated. A BeONT consisting of 60 Be, 60 atoms of O, and having a length of 1.67 nm was considered and each end of the nanotube was capped by 10 hydrogen atoms. The calculated results indicate that by replacing an O atom by N atom (N_O-doping), the chemical shift (CS) parameters of ⁹Be and ¹⁷O atoms are un-affected but replacing a Be atom with N (N_Be-doping) affects the CS parameters of O atoms. These results imply that role of nitrogen as an electron acceptor is more significant in the structure for which it dopes a Be atom.