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Edge Stability of BN sheets and Its Application for Designing Hybrid BNC Structures
Bing Huang, Hoonkyung Lee, Bing-Lin Gu +2
First-principles investigations on the edge energies and edge stresses of single-layer hexagonal boron-nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are…
Spontaneous edge-defect formation and defect-induced conductance suppression in graphene nanoribbons
Jia Li, Zuanyi Li, Gang Zhou +5
We present a first-principles study of the migration and recombination of edge defects (carbon adatom and/or vacancy) and their influence on electrical conductance in zigzag graphe…
Releasing H2 molecules with a partial pressure difference without the use of temperature
Hoonkyung Lee, Bing Huang, Wenhui Duan +1
Using the pseudopotential density functional method as well as equilibrium thermodynamic functions, we explore the process of releasing H2 molecules adsorbed on a transition metal…
The Half-Metallicity of Zigzag Graphene Nanoribbons with Asymmetric Edge Terminations
Zuanyi Li, Bing Huang, Wenhui Duan
The spin-polarized electronic structure and half-metallicity of zigzag graphene nanoribbons (ZGNRs) with asymmetric edge terminations are investigated by using first principles cal…
Role of Symmetry in the Transport Properties of Graphene Nanoribbons under Bias
Zuanyi Li, Haiyun Qian, Jian Wu +2
The intrinsic transport properties of zigzag graphene nanoribbons (ZGNRs) are investigated using first principles calculations. It is found that although all ZGNRs have similar met…
Ab initio study of beryllium-decorated fullerenes for hydrogen storage
Hoonkyung Lee, Bing Huang, Wenhui Duan +1
We have found that a beryllium (Be) atom on nanostructured materials with H2 molecules generates a Kubas-like dihydrogen complex [H. Lee et al. arXiv:1002.2247v1 (2010)]. Here, we…