Quantum tunneling through aromatic molecular junctions for molecular devices: A review

Kaur, Rupan Preet; Sawhney, Ravinder Singh; Engles, Derick

doi:10.1016/j.cjph.2018.03.034

Cited by 6 publications

(3 citation statements)

References 32 publications

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“…The selection of a lattice structure for the nanoelectrode is very crucial in the design of a nanoelectrodemolecule-nanoelectrode sandwich structure. Because the nature of the electrode has a great dependence on the conductivity of that specific molecular device formed by the metal-molecule-metal sandwich structure [45], then develop a nanoelectrode of a single unit cell. In this work, <111> lattice structure is selected and a tetrahedral unit cell of Au, Ag, Pt, and Pd is developed.…”

Section: Resultsmentioning

confidence: 99%

Theoretical Investigation of Design Methodology, Optimized Molecular Geometries, and Electronic Properties of Benzene-Based Single Molecular Switch with Metal Nanoelectrodes

Tharammal

Kumar²,

Rajak

et al. 2020

Journal of Nanomaterials

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Understanding the electronic properties at the single molecular level is the first step in designing functional electronic devices using individual molecules. This paper proposes a simulation methodology for the design of a single molecular switch. A single molecular switch has two stable states that possess different chemical configurations. The methodology is implemented for 1,4-benzene dithiol (BDT) molecule with gold, silver, platinum, and palladium metal nanoelectrodes. The electronic properties of the designed metal-molecule-metal sandwich structure have been investigated using density functional theory (DFT) and Hartree-Fock (HF) method. It has been perceived that the DFT and HF values are slightly different as HF calculation does not include an electron-electron interaction term. Computation of the switching ratio gives the insight that BDT with gold has a high switching ratio of 0.88 compared with other three metal nanoelectrodes. Further, calculations of quantum chemical descriptors, analysis of the density of states (DOS) spectrum, and frontier molecular orbitals for both the stable states (i.e., ON and OFF state geometries) have been carried out. Exploring the band gap, ionization potential, and potential energy of two stable states reveals that the ON state molecule shows slightly higher conductivity and better stability than the OFF state molecule for every chosen electrode in this work. The proposed methodology for the single molecular switch design suggests an eclectic promise for the application of these new materials in novel single molecular nanodevices.

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Section: Resultsmentioning

confidence: 99%

Theoretical Investigation of Design Methodology, Optimized Molecular Geometries, and Electronic Properties of Benzene-Based Single Molecular Switch with Metal Nanoelectrodes

Tharammal

Kumar²,

Rajak

et al. 2020

Journal of Nanomaterials

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“…[73], please see Figure 2 for a brief explanation of this concept). Interestingly, quantum tunneling phenomena through aromatic structures have recently been reported [ 74,75 ] ; this fact will become directly relevant to our story later. Cation‐π interactions and other π orbital‐related interactions contribute to a significant fraction of ligand‐receptor phenomena in general, neurotransmitter‐receptor events, and phenomena like protein folding, among others.…”

Section: Pentameric Ligand‐gated Ion Channelsmentioning

confidence: 89%

The complexities of ligand/receptor interactions: Exploring the role of molecular vibrations and quantum tunnelling

Pagán

2024

BioEssays

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Molecular vibrations and quantum tunneling may link ligand binding to the function of pharmacological receptors. The well‐established lock‐and‐key model explains a ligand's binding and recognition by a receptor; however, a general mechanism by which receptors translate binding into activation, inactivation, or modulation remains elusive. The Vibration Theory of Olfaction was proposed in the 1930s to explain this subset of receptor‐mediated phenomena by correlating odorant molecular vibrations to smell, but a mechanism was lacking. In the 1990s, inelastic electron tunneling was proposed as a plausible mechanism for translating molecular vibration to odorant physiology. More recently, studies of ligands’ vibrational spectra and the use of deuterated ligand analogs have provided helpful information to study this admittedly controversial hypothesis in metabotropic receptors other than olfactory receptors. In the present work, based in part on published experiments from our laboratory using planarians as an experimental organism, I will present a rationale and possible experimental approach for extending this idea to ligand‐gated ion channels.

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“…level which indicates that the states in LUMO are playing a major role in the transmission of electrons [80]. Pd2-gr sensor.…”

Section: Pd2-gr Sensormentioning

confidence: 92%

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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Quantum tunneling through aromatic molecular junctions for molecular devices: A review

Cited by 6 publications

References 32 publications

Theoretical Investigation of Design Methodology, Optimized Molecular Geometries, and Electronic Properties of Benzene-Based Single Molecular Switch with Metal Nanoelectrodes

Theoretical Investigation of Design Methodology, Optimized Molecular Geometries, and Electronic Properties of Benzene-Based Single Molecular Switch with Metal Nanoelectrodes

The complexities of ligand/receptor interactions: Exploring the role of molecular vibrations and quantum tunnelling

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

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