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Manganese Atom Adsorption On Hydrogen-Terminated Armchair Boron Nitride Nanoribbons: A DFT Study.pdf

Density functional study of manganese atom adsorption on hydrogen.pdf
Preview of Manganese Atom Adsorption on Hydrogen-Terminated Armchair Boron Nitride Nanoribbons: A DFT Study
🔗 Source: psasir.upm.edu.my
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👤 Author: upm-1
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Summary

Manganese atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbons was investigated using first principles method based on density-functional theory with the generalized gradient approximation. The most stable configuration shows pronounced bonding, with the Mn atom situated on the ribbons. The projected density of states of the favored configuration reveals covalent bonding mainly contributed by Mn's s, d-like-orbitals and partially occupied by N's 2p-like-orbital. Mn atoms prefer to concentrate at edge sites, with electronic structures ranging from wide, narrow-gap semiconducting to half-metallic. The magnetic moment of Mn atoms is well preserved in all configurations, demonstrating the usefulness of BN sheets covered with Mn atoms in spintronics, molecular magnet, and nanoelectronics devices.

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Density functional theory study reveals a stable, covalently bonded configuration for manganese atom adsorption on hydrogen-terminated boron nitride nanoribbons, with preference for edge sites due to energy differences. The interaction involves s and d orbitals of manganese and partially occupied nitrogen 2p orbitals. Projected density of states confirms the bonding nature.

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  • Language: EN
  • Author: upm-1
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