First-principles study on the effects of doping and adsorption on the electronic and magnetic properties of diamond nanothreads

Miao, Zhenzhen; Cao, Can; Zhang, Bei; Duan, Haiming

doi:10.1016/j.physe.2019.113949

Cited by 9 publications

(6 citation statements)

References 46 publications

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“…The ability to add specific functionality (e.g., −CH 3 , −NH 2 , −OH, and −F) to carbon nanothreads would greatly enhance the range of accessible properties and expand possible applications. 25,26 From one side, recovered hydrocarbon nanothreads (e.g., benzene) could be chemically altered to attach functional groups after the primary diamondoid backbone has been synthesized. Another approach would be to design these functional groups within the starting precursors for nanothread formation.…”

Section: ■ Introductionmentioning

confidence: 99%

Evidence for Functionalized Carbon Nanothreads from π-Stacked, para-Disubstituted Benzenes

Tang

Strobel

2020

J. Phys. Chem. C

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Recent studies of highly compressed organic molecules reveal the synthesis of one-dimensional (1D) nanothread structures, typically formed through addition reactions of unsaturated bonds. Although these nanostructures have been demonstrated from molecules such as benzene, pyridine, and thiophene, it remains unclear whether functionalized nanothreads can be produced from precursors with different substituent groups under high-pressure conditions. Here, we examine the controlled pressure-induced polymerization of several para-disubstituted benzene molecular crystals and cocrystals with different functional groups including dinitrobenzene, diethynylbenzene, and dicyanobenzene. X-ray diffraction and infrared spectroscopy provide evidence for the formation of ordered nanostructures that maintain their topological relationship with the starting molecular phase and preserve initial functionality. Although no clear correlation between specific functional groups and polymerization pressure was observed, the proximity toward sandwich-type π-stacking within the starting molecular crystals influences reaction pathway selectivity and the formation of new saturated bonds under normal compression conditions. We propose a simple correlation related to π-stacking, wherein the stacking distance between parallel planes of monomers and the slippage angle between π-stacks are important aspects that influence polymerization pathway selectivity and the formation of ordered products under normal compression at room temperature. Functionalized nanothread structures are possible through careful precursor selection, and an improved understanding of π-stacking polymerization may lead to the realization of well-defined organic nanostructures with designed functionality.

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Section: ■ Introductionmentioning

confidence: 99%

Evidence for Functionalized Carbon Nanothreads from π-Stacked, para-Disubstituted Benzenes

Tang

Strobel

2020

J. Phys. Chem. C

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“…It is well known that chemical doping 17–20 and strain 21 are effective methods for modulating the band gap of nanomaterials to achieve property shifts. For example, Co doping in PbPdO 2 12 and N doping in ZGNRs 22 can result in permanent SGS phases but lack tunability.…”

Section: Introductionmentioning

confidence: 99%

Rich magnetic phase transitions and completely dual-spin polarization of zigzag PC₃ nanoribbons under uniaxial strain

Guo

et al. 2023

Phys. Chem. Chem. Phys.

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“…21–24 However, most synthetic 2D materials are non-magnetic or weakly magnetic so far in nature. 25,26 Fortunately, the emergence of new two-dimensional materials 27–29 and the rapid development of rich modulation methods 30–33 and preparation methods 34–37 have broadened the idea for further development of molecular spintronic devices.…”

Section: Introductionmentioning

confidence: 99%

Strain modulation on the spin transport properties of PTB junctions with MoC₂ electrodes

Sun

Zhang

zhang

et al. 2022

Phys. Chem. Chem. Phys.

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First-principles study on the effects of doping and adsorption on the electronic and magnetic properties of diamond nanothreads

Cited by 9 publications

References 46 publications

Evidence for Functionalized Carbon Nanothreads from π-Stacked, para-Disubstituted Benzenes

Evidence for Functionalized Carbon Nanothreads from π-Stacked, para-Disubstituted Benzenes

Rich magnetic phase transitions and completely dual-spin polarization of zigzag PC₃ nanoribbons under uniaxial strain

Strain modulation on the spin transport properties of PTB junctions with MoC₂ electrodes

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First-principles study on the effects of doping and adsorption on the electronic and magnetic properties of diamond nanothreads

Cited by 9 publications

References 46 publications

Evidence for Functionalized Carbon Nanothreads from π-Stacked, para-Disubstituted Benzenes

Evidence for Functionalized Carbon Nanothreads from π-Stacked, para-Disubstituted Benzenes

Rich magnetic phase transitions and completely dual-spin polarization of zigzag PC3 nanoribbons under uniaxial strain

Strain modulation on the spin transport properties of PTB junctions with MoC2 electrodes

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Rich magnetic phase transitions and completely dual-spin polarization of zigzag PC₃ nanoribbons under uniaxial strain

Strain modulation on the spin transport properties of PTB junctions with MoC₂ electrodes