Density functional study of manganese atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons
作者： Yusuf Zuntu Abdullahi , Md. Mahmudur Rahman , Alhassan Shuaibu , Shamsu Abubakar , Hishamuddin Zainuddin
DOI: 10.1016/J.PHYSB.2014.04.043
关键词:
摘要: Abstract In this paper, we have investigated stable structural, electric and magnetic properties of manganese (Mn) atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNRs) using first principles method based density-functional theory with the generalized gradient approximation. Calculation shows that Mn situated ribbons A-BNNRs is most configuration, where bonding more pronounced. The projected density states (PDOS) favored configuration has also been computed. It found covalent (B), nitrogen (N) mainly contributed by s, d like-orbitals partially occupied 2p like-orbital N. difference in energy between inner edge sites atoms prefer to concentrate at sites. electronic structures various configurations are wide, narrow-gap semiconducting half-metallic, moment well preserved all considered configurations. This shown (BN) sheet covered demonstrates additional information its usefulness future spintronics, molecular magnet nanoelectronics devices.
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