Effects of B and N dopings and H2O adsorption on structural stability and field emission properties of cone-capped carbon nanotubes

The effects of B and N dopings and H2O adsorption on the structural stability and the field emission properties of cone-capped carbon nanotubes （CCCNTs） were investigated by using the density-functional theoretical calculation. The adsorption of H2O can increase the structural stability and decrease...

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Veröffentlicht in:	Chinese physics B 2011-11, Vol.20 (11), p.464-468
1. Verfasser:	王益军王六定杨敏严诚
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Sprache:	eng
Schlagworte:	Adsorption Carbon nanotubes Doping Field emission H2O HOMO Mathematical analysis Molecular orbitals Structural stability Voltage 分子轨道吸附能场发射性能密度泛函理论碳纳米管结构稳定性
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container_title	Chinese physics B
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creator	王益军王六定杨敏严诚
description	The effects of B and N dopings and H2O adsorption on the structural stability and the field emission properties of cone-capped carbon nanotubes （CCCNTs） were investigated by using the density-functional theoretical calculation. The adsorption of H2O can increase the structural stability and decrease the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital （HOMO-LUMO gap） of the CCCNTs. The strength of total electric field on the top of the H2O-adsorbed CCCNTs is larger than that of the B-doped and the N-doped CCCNTs, electrons will be emitted primarily from the H2O-adsorbed CCCNTs at the same applied voltage. Therefore, the H2O adsorption can lower the threshold voltage for the CCCNTs. While the B and the N dopings produce opposite effects. The HOMO-LUMO gap of the N-doped CCCNTs is the widest among all the gaps of the CCCNTs.
doi_str_mv	10.1088/1674-1056/20/11/117304
format	Article
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The adsorption of H2O can increase the structural stability and decrease the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital （HOMO-LUMO gap） of the CCCNTs. The strength of total electric field on the top of the H2O-adsorbed CCCNTs is larger than that of the B-doped and the N-doped CCCNTs, electrons will be emitted primarily from the H2O-adsorbed CCCNTs at the same applied voltage. Therefore, the H2O adsorption can lower the threshold voltage for the CCCNTs. While the B and the N dopings produce opposite effects. 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subjects	Adsorption Carbon nanotubes Doping Field emission H2O HOMO Mathematical analysis Molecular orbitals Structural stability Voltage 分子轨道吸附能场发射性能密度泛函理论碳纳米管结构稳定性
title	Effects of B and N dopings and H2O adsorption on structural stability and field emission properties of cone-capped carbon nanotubes
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