MnB2 nanosheet and nanotube: stability, electronic structures, novel functionalization and application for Li-ion batteries

MnB2 nanosheet and nanotube: stability, electronic structures, novel functionalization and... In this paper, two kinds of two-dimensional manganese boride monolayers, h-MnB2 and t-MnB2, are predicted to be stable metallic nanosheets, which exhibit favorable mechanical and thermal properties. The Young's moduli of h-MnB2 and t-MnB2 are 77.73 N m1 and 59.59 N m1, respectively. Ab initio molecular dynamics results show that h-MnB2 and t-MnB2 can sustain up to 500 K and 1000 K, respectively. The magnetic property of h-MnB2 is frustrated antiferromagnetic with a Nel temperature of about 25 K, and the magnetic property of t-MnB2 is collinear antiferromagnetic with a Nel temperature of about 317 K. In addition, the electronic structure of the h-MnB2 monolayer can be tuned by passivation to exhibit Dirac states. h-MnB2 can also self-assemble to form nanotubes, and is thus very promising for application as the anode for Li-ion batteries because of its high capacity (about 875 mA h g1), low diffusion barrier (about 0.03 eV) and strong stability. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Nanoscale Royal Society of Chemistry

MnB2 nanosheet and nanotube: stability, electronic structures, novel functionalization and application for Li-ion batteries

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Publisher
Royal Society of Chemistry
Copyright
This journal is © The Royal Society of Chemistry
ISSN
2040-3364
D.O.I.
10.1039/c9nr00952c
Publisher site
See Article on Publisher Site

Abstract

In this paper, two kinds of two-dimensional manganese boride monolayers, h-MnB2 and t-MnB2, are predicted to be stable metallic nanosheets, which exhibit favorable mechanical and thermal properties. The Young's moduli of h-MnB2 and t-MnB2 are 77.73 N m1 and 59.59 N m1, respectively. Ab initio molecular dynamics results show that h-MnB2 and t-MnB2 can sustain up to 500 K and 1000 K, respectively. The magnetic property of h-MnB2 is frustrated antiferromagnetic with a Nel temperature of about 25 K, and the magnetic property of t-MnB2 is collinear antiferromagnetic with a Nel temperature of about 317 K. In addition, the electronic structure of the h-MnB2 monolayer can be tuned by passivation to exhibit Dirac states. h-MnB2 can also self-assemble to form nanotubes, and is thus very promising for application as the anode for Li-ion batteries because of its high capacity (about 875 mA h g1), low diffusion barrier (about 0.03 eV) and strong stability.

Journal

NanoscaleRoyal Society of Chemistry

Published: Apr 9, 2019

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