Transport in a fullerene terminated aromatic molecular device

Kaur, Rupan Preet; Engles, Derick

doi:10.1016/j.jsamd.2018.02.003

Cited by 6 publications

(5 citation statements)

References 47 publications

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“…As mentioned before, the interesting properties of fullerene (high surface area, porosity, thermal stability, non-toxicity, bio-compatibility, and hydrophilic functionalization) are used to produce actuators. Kaur et al [115] reported the use of low fullerene species (C 20 ) studying actuation at a molecular level using a purely theoretical approach based on DFT non-equilibrium charge transport (DFT-NEGF) computation method.…”

Section: Fullerene-based Actuatorsmentioning

confidence: 99%

Carbon Nanostructures for Actuators: An Overview of Recent Developments

Giorcelli

Bartoli

2019

Actuators

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In recent decades, micro and nanoscale technologies have become cutting-edge frontiers in material science and device developments. This worldwide trend has induced further improvements in actuator production with enhanced performance. A main role has been played by nanostructured carbon-based materials, i.e., carbon nanotubes and graphene, due to their intrinsic properties and easy functionalization. Moreover, the nanoscale decoration of these materials has led to the design of doped and decorated carbon-based devices effectively used as actuators incorporating metals and metal-based structures. This review provides an overview and discussion of the overall process for producing AC actuators using nanostructured, doped, and decorated carbon materials. It highlights the differences and common aspects that make carbon materials one of the most promising resources in the field of actuators.

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Section: Fullerene-based Actuatorsmentioning

confidence: 99%

Carbon Nanostructures for Actuators: An Overview of Recent Developments

Giorcelli

Bartoli

2019

Actuators

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“…Zero‐dimensional fullerenes are ideal candidate for constructing molecular devices because of their excellent physicochemical properties, such as superconductivity, high magnetism, and high‐pressure resistance [33–39] . Since the discovery of C 60 in 1985 by applying laser technology for the evaporation of graphite, [40] tremendous advances have been made in the realm of fullerenes and related compounds [41–43] .…”

Section: Introductionmentioning

confidence: 99%

“…[27][28][29][30][31][32] Zero-dimensional fullerenes are ideal candidate for constructing molecular devices because of their excellent physicochemical properties, such as superconductivity, high magnetism, and high-pressure resistance. [33][34][35][36][37][38][39] Since the discovery of C 60 in 1985 by applying laser technology for the evaporation of graphite, [40] tremendous advances have been made in the realm of fullerenes and related compounds. [41][42][43] Soon after, the first endohedral fullerene La@C 60 was detected, [44] pioneered a substantive leap in the science of this new family of compounds.…”

Section: Introductionmentioning

confidence: 99%

“…Understanding the intrinsic transport properties of molecular-based devices can provide powerful design guidelines to control device performance, such as the conductivity, the spinpolarized transmission, the negative differential resistance (NDR) character and so forth. [81][82][83] In this study, we combine all the above ingredients to design four novel single molecular electrical devices on the basis of Fe@C 60 -GNR. The transport properties of these devices are investigated by means of DFT and nonequilibrium Green's function (NEGF) calculations.…”

Section: Introductionmentioning

confidence: 99%

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Transport Properties with Multiple Functions of Fe@C₆₀‐GNR Single Molecule

Liu,

Hu,

Han

et al. 2024

Chemistry A European J

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Encouraged by the successful fabrication of C60‐GNR (GNR = graphene nanoribbon) single‐molecule transistors in experiments, four Fe‐containing derived double‐layered devices of Fe@C60‐GNR are designed by employing different electrode linkages and their transport properties are investigated by using density functional theory (DFT) and nonequilibrium Green’s function (NEGF) methods. Regardless of electrode connection, all devices give rise to a smaller negative differential resistance (NDR) peak at V=0.2 and a higher peak at 1.2 V, suggesting their stable maneuverability as molecular devices and good candidates for developing on(off)‐off(on)‐on(off) current switches. The macroscopic NDR performance depends on the delocalization character and crossing mechanism of the frontier orbitals. The peak‐to‐valley current ratios (Rmax) range from 454 to 2737, determined by the electrode linkage. Such a large Rmax‐value is necessary for developing dynamic random‐access memory (DRAM) cells. Encapsulating the Fe atom inside C60 not improves the conductivity but introduces spin‐polarized transport property. The spin‐filtering efficiency (SFE) of almost all devices oscillates up and down in response to the bias voltage, indicating the possibility of designing on(off)‐off(on)‐on(off) spin switches and up‐down spin switches. All these fascinating properties provide an important clue for designing similar molecular devices with multiple functions by trapping magnetic transition metal atoms inside fullerenes.

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“…The broadening of a conductance peak reflects a stronger coupling between the resonant state and the surrounding environment, such as phonons, impurities, or defects. Conversely, a narrower peak indicates weaker coupling and reduced scattering effects[71][72][73][74][75][76].…”

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confidence: 99%

The first-principles study on electronic transport mechanism in palladium decorated graphene for inert gas sensing

khadim,

Majid,

Batool

et al. 2024

Opt Quant Electron

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Inert gases, despite various uses and industrial applications, may cause asphyxiation, so their detection and monitoring are essentially needed. However, the preparation of inert gas sensors is challenging due to the inactive chemical nature of these gases. This work was carried out to investigate the transport properties of inert gas sensors based on palladium-clusters-decoratedgraphene-sheets (Pd-Gr) using Density Functional Theory (DFT) based methodology. The sensors comprising Pd clusters Pdn (n = 2-5) decorated graphene were simulated to investigate the structural stability, adsorption, sensitivity, and electronic characteristics. The transport properties were studied using current-voltage (I-V) curves obtained via non-equilibrium Green's function (NEGF). The current appeared small at the start due to higher electrical resistance caused by charge transfer due to the adsorption of inert gases on the sensors. However, a voltage-dependent increase in the current took place afterward. The values of the resistance are found sensitive to the adsorption of the inert gases onto the sensors which helped to detect the gases. The energy difference of frontier molecular orbitals contributing to the conduction exhibited different responsive voltages which helped to points to the gas being adsorbed on the sensor. The findings of the work revealed that Pd2 sensors are sensitive towards xenon and neon, Pd3 and Pd4 are suitable for the detection of krypton and helium respectively whereas the Pd5 sensor is more appropriate for sensing argon and radon gases.

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Transport in a fullerene terminated aromatic molecular device

Cited by 6 publications

References 47 publications

Carbon Nanostructures for Actuators: An Overview of Recent Developments

Carbon Nanostructures for Actuators: An Overview of Recent Developments

Transport Properties with Multiple Functions of Fe@C₆₀‐GNR Single Molecule

The first-principles study on electronic transport mechanism in palladium decorated graphene for inert gas sensing

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Transport in a fullerene terminated aromatic molecular device

Cited by 6 publications

References 47 publications

Carbon Nanostructures for Actuators: An Overview of Recent Developments

Carbon Nanostructures for Actuators: An Overview of Recent Developments

Transport Properties with Multiple Functions of Fe@C60‐GNR Single Molecule

The first-principles study on electronic transport mechanism in palladium decorated graphene for inert gas sensing

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Product

Resources

About

Transport Properties with Multiple Functions of Fe@C₆₀‐GNR Single Molecule