![]() ![]() > REPLACE THIS LINE WITH YOUR PAPER IDENTIFICATION NUMBER (DOUBLE-CLICK HERE TO EDIT) REPLACE THIS LINE WITH YOUR PAPER IDENTIFICATION NUMBER (DOUBLE-CLICK HERE TO EDIT) REPLACE THIS LINE WITH YOUR PAPER IDENTIFICATION NUMBER (DOUBLE-CLICK HERE TO EDIT) REPLACE THIS LINE WITH YOUR PAPER IDENTIFICATION NUMBER (DOUBLE-CLICK HERE TO EDIT) REPLACE THIS LINE WITH YOUR PAPER IDENTIFICATION NUMBER (DOUBLE-CLICK HERE TO EDIT) < Personal use is permitted, but republication/redistribution requires IEEE permission. The adsorption ofĬO (NO) on Cu-MoS2 monolayer results in relatively higherġ558-1748 (c) 2018 IEEE. Monolayer system is also a non-magnetic system but NOĪdsorbed MoS2 system is a magnetic one - and it Like MoS2 monolayer, the CO adsorbed MoS2 Respectively, suggesting the adsorption mechanism to be weak Theīond lengths of CO and NO remain unaffected uponĪdsorption process i.e., 1.14 Å and 1.17 Å. Interaction of CO and NO molecules with the MoS2 sheet. ![]() Of CO (NO) on pristine MoS2 is worked out to be 0.07 eV The adsorbed CO and NO molecules on the surface of both (Eads) and adsorption height (h) is graphically illustrated for Geometry is CO/NO at Cu-topsite with C atom nearer to Cuįor the sake of comparison, variation of adsorption energy The above picture concludes that the most stable Orientation is found to be more energetically stable. Optimized with O atom closer to the Cu atom but the former The adsorption of CO/NO molecule is not stable at Moand H-topsites whereas the adsorption is energeticallyįavorable at Cu and S top sites with adsorption energies ofġ.25 eV and 0.97 eV, respectively. We have optimized CO/NO molecule onĭifferent possible adsorption sites: Cu-topsite, Mo-topsite, Stopsite, and hexagon (H)-topsite with C/N atom nearer to CuĪtom. Molecule and the pristine MoS2 or Cu-doped MoS2 monolayer, #Quantumwise cnt freeRepresent total energies of the molecule adsorbed system, free In the above equation, E(system), E(mol) and E(layer) The adsorption energy of a molecule on the pristine/Cudoped MoS2 sheet is defined as: Yellow, turquoise, copper, black, blue and red spheres represent S, Mo, Cu, C, Side views), (b) NO adsorbed on Cu-doped MoS2 (top and side views). Optimized Structures of: (a) CO adsorbed on Cu-doped MoS2 (top and ![]() This happens due to orbitals overlapping ofĬu atom and neighboring Mo atoms as shown in Fig. ![]() Electron accumulation (green region) is seenīetween Cu and Mo atoms which supports strong chemicalīond formation. Induces a magnetic moment of 0.78 ♛ and Cu donates aboutĠ.13 e charges to the Mo atoms as shown in the isosurface plot Shows that the doping is feasible and it is strongly localized The binding energy of dopant Cu atom in the S-vacancy of theĭefective MoS2 monolayer is calculated to be 3.21 eV, which Due to periodic boundary conditions, it leads toġ0.45 molecules nm-2. Investigated in terms of adsorption energies, structural andĮlectronic properties. In this section, the adsorption behavior of Cu-doped MoS2įor CO (non-magnetic) and NO (magnetic) molecules is EC can beĬalculated from the height of the central diamonds, which is #Quantumwise cnt codeThe different charge states areĭepicted by a particular color code and theĬonductance/current is directly related to the number of charge Consequently, diamond regions areįormed in the Vg-Vsd plane. Where EC is the total energy difference between the two charge > REPLACE THIS LINE WITH YOUR PAPER IDENTIFICATION NUMBER (DOUBLE-CLICK HERE TO EDIT) REPLACE THIS LINE WITH YOUR PAPER IDENTIFICATION NUMBER (DOUBLE-CLICK HERE TO EDIT) REPLACE THIS LINE WITH YOUR PAPER IDENTIFICATION NUMBER (DOUBLE-CLICK HERE TO EDIT) (EC + W) > − Content may change prior to final publication. This article has been accepted for publication in a future issue of this journal, but has not been fully edited. ![]()
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