Substitutional doping of BN nanotube by transition metal: A density functional theory simulation

Autor:	Lei Jiang, Chia-Chung Sun, Qi Dong, Xi-Mao Li, Wei Quan Tian, Xuri Huang
Rok vydání:	2011
Předmět:	Nanotube Spin polarization Band gap Chemistry Doping Condensed Matter Physics Biochemistry Molecular physics Transition metal Impurity Computational chemistry Density functional theory Physical and Theoretical Chemistry Electronic band structure
Zdroj:	Computational and Theoretical Chemistry. 964:199-206
ISSN:	2210-271X
Popis:	Substitution of all 10 3 d transition metal (TM) atoms in a [8, 0] zigzag single walled boron nitride nanotube (BNNT) has been investigated with density functional theory based methods. The TM atoms protrude to the exterior of the wall and may facilitate this site to react with an approaching molecular or atomic species. The substitution is site selective when the number of d electrons is less than five with major product of B-substituted BNNT. The substitution produces mixture of B- and N-substituted BNNT when the number of d electrons is larger than five. The doping of TM atoms induces certain impurity states within the band gap of the pristine BNNT, thereby reducing the band gap and affecting the conductivity of metal-doped BNNTs.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::feb4853d0d28c650b1995ca17a3b7e6e https://doi.org/10.1016/j.comptc.2010.12.026 Zobrazit plný text záznamu Full Text from ScienceDirect