First principle investigation of transport properties of Lindqvist derivatives based molecular junction

Wen, Shizheng; Guan, Wei; Su, Zhong‐Min; Yan, Likai; Sanvito, Stefano

doi:10.1016/j.jmgm.2012.05.005

Cited by 9 publications

(5 citation statements)

References 54 publications

(67 reference statements)

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“…(see the isosurface plotting of f − ( r ), defined as ρ N ( r )‐ ρ N −1 ( r ), in Figure 2 a). In our previous study, we found that the position of H does not significantly affect the overall transport properties of the pure Lindqvist POM 12. Here, the position of H + is discussed at the bridging oxygen guided by the Fukui‐function analysis.…”

Section: Resultsmentioning

confidence: 86%

“…An energy cutoff of 250 Ry was chosen to define the equivalent real‐space grid. These parameters had been examined at previous work12 and were used to study the Keggin‐type of POM molecules interacting with graphene 19…”

Section: Computational Detailsmentioning

confidence: 99%

“…Assuming asymmetry, the special properties of these systems inspired us to explore and design a new type of molecular devices, especially a molecular rectifier envisioned by the AR model. In our previous study, we found that the transport properties of POMs are different from those of organic molecules 12…”

Section: Introductionmentioning

confidence: 96%

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Theoretical Study on the Rectifying Performance of Organoimido Derivatives of Hexamolybdates

et al. 2013

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We design a new type of molecular diode, based on the organoimido derivatives of hexamolybdates, by exploring the rectifying performances using density functional theory combined with the non-equilibrium Green's function. Asymmetric current-voltage characteristics were obtained for the models with an unexpected large rectification ratio. The rectifying behavior can be understood by the asymmetrical shift of the transmission peak observed under different polarities. It is interesting to find that the preferred electron-transport direction in our studied system is different from that of the organic D-bridge-A system. The results show that the studied organic-inorganic hybrid systems have an intrinsically robust rectifying ratio, which should be taken into consideration in the design of the molecular diodes.

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Section: Resultsmentioning

confidence: 86%

Section: Computational Detailsmentioning

confidence: 99%

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Theoretical Study on the Rectifying Performance of Organoimido Derivatives of Hexamolybdates

et al. 2013

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“…40 The detailed pseudopotential reference configurations and cutoff radii for each atom were discussed before. 50 The van der Waals density functional (vdW-DF) as proposed by Dion et al 51 and recently implemented 52 in the SIESTA code is used to check the energy of the models, as the physisorption of POMs on the CNTs is supposed. For some of the models, we also used the GGA of Perdew, Burke and Ernzerhof (PBE) 53 to explore the geometry and energy properties (Table 2).…”

Section: Computational Detailmentioning

confidence: 99%

“…The geometry and electronic properties of several POM molecules have been explored before using the SIESTA code. 42,48,50 The methodology in the SIESTA code has been checked to reproduce well the geometry of the POM molecules. The main geometric parameters of PMo 12 calculated by the SIESTA code are summarized in Table 1.…”

Section: The Properties Of Pmo 12mentioning

confidence: 99%

Theoretical insights into [PMo12O40]3− grafted on single-walled carbon nanotubes

Wen

Guan

Kan

et al. 2013

Phys. Chem. Chem. Phys.

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Nano-hybrid materials based on a combination of polyoxometalate (POM) clusters and single-walled carbon nanotubes (SWNT) exhibit a great interesting application in molecular cluster batteries. The interactions between POM and SWNT and their detailed electronic properties have been investigated by employing first-principles calculations. Various models were constructed to study the geometries, interactions (binding sites and energies), and charge transfer behavior. Analysis of charge distributions reveals two different charge transfer characteristic depending on the type of POM interaction with SWNT. The simulation provides insight into the optimal structures in lieu of interfacial stability. Finally, the implications of these results for understanding the properties of molecular cluster batteries are discussed.

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Single-Walled Carbon Nanotubes

Wen¹,

Guan²,

Kan³

et al. 2019

Topics in Current Chemistry Collections

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Near-field photoluminescence spectroscopy was used to study the electronic properties of semiconducting Single-Walled Carbon Nanotubes in different environments. A sharp laser-illuminated metal tip was raster scanned over the sample and served as a strongly confined excitation source. We observed localization of photoluminescence and variations of emission energies along nanotubes on a length scale of about 30 nm.

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First principle investigation of transport properties of Lindqvist derivatives based molecular junction

Cited by 9 publications

References 54 publications

Theoretical Study on the Rectifying Performance of Organoimido Derivatives of Hexamolybdates

Theoretical Study on the Rectifying Performance of Organoimido Derivatives of Hexamolybdates

Theoretical insights into [PMo12O40]3− grafted on single-walled carbon nanotubes

Single-Walled Carbon Nanotubes

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