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Register a new userAdsorption of gas molecules on graphene nanoribbons and its implication for nano-scale molecule sensor
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We have studied the adsorption of gas molecules (CO, NO, NO2, O2, N2, CO2, and NH3) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band structures are obtained. We find that the electronic and transport properties of the GNR with armchair-shaped edges are sensitive to the adsorption of NH3 and the system exhibits n type semiconducting behavior after NH3 adsorption. Other gas molecules have little effect on modifying the conductance of GNRs. Quantum transport calculations further indicate that NH3 molecules can be detected out of these gas molecules by GNR based sensor.
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The adsorption and diffusion of F2 molecules on pristine graphene have been studied using first-principles calculations. For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a kinetic barrier is identified, which explains the inertness of graphene in molecular F2 at room temperature, and its reactivity with F2 at higher temperatures. Studies on the diffusion of F2 molecules on graphene surface determine the energy barriers along the optimal diffusion pathways, which help to understand the high stability of fluorographene.
Defect is no longer deemed an adverse aspect of graphene. Contrarily, it can pave ways of extending applicability of graphene. Here, we discuss the effects of three types of defects on graphene: carbon deficiency, adatom (single Fe) dopant and introduction of functional groups (carboxyl, pyran group) on NO2 gas adsorption via density functional theory method. We have observed that the unsaturated carbon in defected graphene is highly active to attract NO2 molecules. Our study suggests that introducing Fe on graphene can enhance the NO2 adsorption process. Adsorption energy calculations suggest the enhancement in NO2 adsorption is more profound for Fe-doped mono and tetra vacant graphene than Fe doped bi- and tri-vacant graphene. This study could potentially be useful in developing adsorption-based applications of graphene.
In this work we study thermoelectric properties of graphene nanoribbons with side-attached organic molecules. By adopting a single-band tight binding Hamiltonian and the Greens function formalism, we calculated the transmission and Seebeck coefficients for different hybrid systems. The corresponding thermopower profiles exhibit a series of sharp peaks at the eigenenergies of the isolated molecule. We study the effects of the temperature on the thermoelectric response, and we consider random configurations of molecule distributions, in different disorder regimes. The main characteristics of the thermopower are not destroyed under temperature and disorder, indicating the robustness of the system as a proposed molecular thermo-sensor device.
The ultimate aspiration of any detection method is to achieve such a level of sensitivity that individual quanta of a measured value can be resolved. In the case of chemical sensors, the quantum is one atom or molecule. Such resolution has so far been beyond the reach of any detection technique, including solid-state gas sensors hailed for their exceptional sensitivity. The fundamental reason limiting the resolution of such sensors is fluctuations due to thermal motion of charges and defects which lead to intrinsic noise exceeding the sought-after signal from individual molecules, usually by many orders of magnitude. Here we show that micrometre-size sensors made from graphene are capable of detecting individual events when a gas molecule attaches to or detaches from graphenes surface. The adsorbed molecules change the local carrier concentration in graphene one by one electron, which leads to step-like changes in resistance. The achieved sensitivity is due to the fact that graphene is an exceptionally low-noise material electronically, which makes it a promising candidate not only for chemical detectors but also for other applications where local probes sensitive to external charge, magnetic field or mechanical strain are required.
Hydrogen adsorption on graphene can be increased by functionalization with Ti. This requires dispersing Ti islands on graphene as small and dense as possible, in order to increase the number of hydrogen adsorption sites per Ti atom. In this report, we investigate the morphology of Ti on nanocrystalline graphene and its hydrogen adsorption by scanning tunneling microscopy and thermal desorption spectroscopy, and compare the results with equivalent measurements on single-crystalline graphene. Nanocrystalline graphene consists of extremely small crystal grains of < 5 nm size. Ti atoms preferentially adsorb at the grain boundaries of nanocrystalline graphene and form smaller and denser islands compared to single-crystalline graphene. Surprisingly, however, hydrogen adsorbs less to Ti on nanocrystalline graphene than to Ti on single-crystalline graphene. In particular, hydrogen hardly chemisorbs to 1 ML of Ti on nanocrystalline graphene. This may be attributed to strong bonds between Ti and defects located along the grain boundaries in nanocrystalline graphene. This mechanism might apply to other metals, as well, and therefore our results suggest that when functionalizing graphene by metal atoms for the purpose of hydrogen storage or other chemical reactions, it is important to consider not only the morphology of the resulting surface, but also the influence of graphene on the electronic states of the metal.
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