A first principles study on organic molecule encapsulated boron nitride nanotubes

He, Wei; Li, Zhenyu; Yang, Jinlong; Hou, Jie

doi:10.1063/1.2901026

Cited by 30 publications

(20 citation statements)

References 32 publications

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“…Noncovalent functionalizations of BNNTs have also been extensively explored. Theoretical studies of noncovalent functionalizations of BNNTs using organic molecules, 33 nucleobases, 34 polymers, 35 various metalloporphyrins, 36 various gas molecules 37 and H 2 molecule 38 have been reported. These studies on the noncovalent functionalizations of BNNTs provide a guidance to design BNNT-based devices such as sensing devices, molecular electronics and biomedical applications.…”

Section: Introductionmentioning

confidence: 99%

Interaction of vitamins B3 and C and their radicals with (5, 0) single-walled boron nitride nanotube for use as biosensor or in drug delivery

Farmanzadeh

Ghazanfary

2013

J Chem Sci

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Electronic properties of the covalent and noncovalent adsorption of single-walled boron nitride nanotube with vitamins B3 and C and their radicals are investigated through the density functional theory. Results show that noncovalent and covalent adsorption of vitamin B3 on BNNT could make these systems of interest for drug delivery purposes due to the possibility of easily detaching the pristine molecule from the BNNT surface. Noncovalent and covalent adsorption of vitamin C on BNNT result in modification of the electronic properties of BNNT, these results are extremely relevant in identifying the potential application of functionalized BNNT with vitamin C as nano-sensor. The present results are expected to provide useful guidance for the relevant experimental study.

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Section: Introductionmentioning

confidence: 99%

Interaction of vitamins B3 and C and their radicals with (5, 0) single-walled boron nitride nanotube for use as biosensor or in drug delivery

Farmanzadeh

Ghazanfary

2013

J Chem Sci

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“…Our previous study shows that the electronic structure of BNNT can be modified by organic molecule encapsulation. 6 Electrophilic molecule introduces acceptor states in the wide gap of BNNT close to the valence band edge (VBE), which makes the doped system a p-type semiconductor. However, with typical nucleophilic organic molecules, instead of shallow donor states, only deep occupied molecular states are observed.…”

Section: Introductionmentioning

confidence: 99%

Electronic structures of organic molecule encapsulated BN nanotubes under transverse electric field

Yang

et al. 2008

The Journal of Chemical Physics

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The electronic structures of boron nitride nanotubes (BNNTs) doped by different organic molecules under a transverse electric field were investigated via first-principles calculations. The external field reduces the energy gap of BNNT, thus makes the molecular bands closer to the BNNT band edges and enhances the charge transfers between BNNT and molecules. The effects of the electric field direction on the band structure are negligible. The electric field shielding effect of BNNT to the inside organic molecules is discussed. Organic molecule doping strongly modifies the optical property of BNNT, and the absorption edge is redshifted under static transverse electric field.

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“…Chemical decoration is another way to modify the electronic properties of nanostructures [39][40][41][42][43][44][45][46][47][48][49][50]. Kan et al investigated the effects of edge decorations on the electronic properties of ZGNR [39].…”

Section: Modification Of Electronic Propertiesmentioning

confidence: 98%

“…Their conclusion was that the silyl radicals can form strong covalent bonds and transform all carbon nanotubes into semiconductors [43]. In order to modify the band structure of BN nanotube to obtain P-type/N-type semiconductor, He et al studied the electronic structure of BNNT encapsulated by organic molecule and found that BNNT with an electrophilic molecule inside behaves as a P-type semiconductor [44].…”

Section: Modification Of Electronic Propertiesmentioning

confidence: 98%

Exploring at nanoscale from first principles

Yuan

Luo

et al. 2009

Front. Phys. China

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Systems at the nanoscale can exhibit distinctive and unexpected properties in electrical, magnetic, mechanical, and chemical aspects. Understanding these properties not only is of importance from the fundamental scientific view but also offers great opportunities for future applications. Theoretical calculations can provide important information to interpret, modify, and predict the novel properties of objects at the nanoscale and therefore play a significant role in the process of exploring the nano world. In this review, six different areas are briefly presented, namely, prediction of new stable structures, modification of properties (especially the electronic structures), design of novel devices for applications, the structures and catalytic effects of clusters, the mechanical and transport properties of gold nanowires, and improvement of materials for hydrogen storage. Based on these examples, we show what can be done and what can be found in the investigations of nanoscale systems with participation of theoretical calculations.

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A first principles study on organic molecule encapsulated boron nitride nanotubes

Cited by 30 publications

References 32 publications

Interaction of vitamins B3 and C and their radicals with (5, 0) single-walled boron nitride nanotube for use as biosensor or in drug delivery

Interaction of vitamins B3 and C and their radicals with (5, 0) single-walled boron nitride nanotube for use as biosensor or in drug delivery

Electronic structures of organic molecule encapsulated BN nanotubes under transverse electric field

Exploring at nanoscale from first principles

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