Efficient Quantum Simulations of Metals within the Γ-Point Approximation: Application to Carbon and Inorganic 1D and 2D Materials

Ghorbani‐Asl, Mahdi; Juarez-Mosqueda, Rosalba; Kuc, Agnieszka; Heine, Thomas

doi:10.1021/ct3003496

Cited by 8 publications

(18 citation statements)

References 53 publications

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“…Apparently this would imply an increased metallic character, but in fact one should not forget that pristine graphene has a zero gap at the K point of the Brillouin zone, a point that does not fold into G in our supercell. 42 We verified for the graphene + Rh system that the HOMO and LUMO orbital shapes change, nevertheless, very little in different k-points of a 8 Â 8 Â 1 Monkhorst-Pack grid. These changes are definitely negligible for a qualitative orbital analysis.…”

Section: Analysis Of Frontier Orbitalsmentioning

confidence: 71%

The interactions of nitrogen dioxide with graphene-stabilized Rh clusters: a DFT study

Furlan¹,

Giannozzi²

2013

Phys. Chem. Chem. Phys.

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We study the interactions of NO2 gas molecules with Rh nanoparticles supported on graphene, using first-principles molecular dynamics in the Car-Parrinello scheme. The stability, morphology, adsorption energies of various models of Rhx nanoparticles (x = 1, 3, 10, 20) supported on graphene, and the binding of NO2 molecules to the Rh clusters, together with its effect on the graphene properties, are reported. Metastable flat structures anchored to the substrate that can bind NO2 to Rh via both N and O atoms are identified, with adsorption energies in the range 60-70 kcal per mole per molecule.

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Section: Analysis Of Frontier Orbitalsmentioning

confidence: 71%

The interactions of nitrogen dioxide with graphene-stabilized Rh clusters: a DFT study

Furlan¹,

Giannozzi²

2013

Phys. Chem. Chem. Phys.

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“…In this direction, the periodicity is described by the Γ-point approximation, recently justified for analogues systems. 27 To avoid spurious overlap between atoms from the image cells, we have used twelve unit cells in the direction perpendicular to the current. In this way, the edge effects arising from the typical one-dimensional representation of the layers as nanoribbons are discarded from the simulations.…”

Section: Methodsmentioning

confidence: 99%

Strain-dependent modulation of conductivity in single-layer transition-metal dichalcogenides

et al. 2013

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Quantum conductance calculations on the mechanically deformed monolayers of MoS 2 and WS 2 were performed using the non-equlibrium Green's functions method combined with the Landauer-Büttiker approach for ballistic transport together with the density-functional based tight binding (DFTB) method. Tensile strain and compression causes significant changes in the electronic structure of TMD single layers and eventually the transition semiconductor-metal occurs for elongations as large as 11% for the 2D-isotropic deformations in the hexagonal structure. This transition enhances the electron transport in otherwise semiconducting materials.

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“…The coherent electronic transport calculations were carried out using the density functional based tight-binding (DFTB) [47][48][49] method in conjunction with the non-equilibrium Green's function technique [50,51] and the Landauer-Büttiker approach. The present approach was already validated and described in detail in our previous works on various TMC materials [14,41,52].…”

Section: Computational Detailsmentioning

confidence: 96%

Electromechanical Properties of Small Transition-Metal Dichalcogenide Nanotubes

et al. 2014

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Transition-metal dichalcogenide nanotubes (TMC-NTs) are investigated for their electromechanical properties under applied tensile strain using density functional-based methods. For small elongations, linear strain-stress relations according to Hooke's law have been obtained, while for larger strains, plastic behavior is observed. Similar to their 2D counterparts, TMC-NTs show nearly a linear change of band gaps with applied strain. This change is, however, nearly diameter-independent in case of armchair forms. The semiconductor-metal transition occurs for much larger deformations compared to the layered tube equivalents. This transition is faster for heavier chalcogen elements, due to their smaller intrinsic band gaps. Unlike in the 2D forms, the top of valence and the bottom of conduction bands stay unchanged with strain, and the zigzag NTs are direct band gap materials until the semiconductor-metal transition. Meanwhile, the applied strain causes modification in band curvature, affecting the effective masses of electrons and holes. The quantum conductance of TMC-NTs starts to occur close to the Fermi level when tensile strain is applied.

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Efficient Quantum Simulations of Metals within the Γ-Point Approximation: Application to Carbon and Inorganic 1D and 2D Materials

Cited by 8 publications

References 53 publications

The interactions of nitrogen dioxide with graphene-stabilized Rh clusters: a DFT study

The interactions of nitrogen dioxide with graphene-stabilized Rh clusters: a DFT study

Strain-dependent modulation of conductivity in single-layer transition-metal dichalcogenides

Electromechanical Properties of Small Transition-Metal Dichalcogenide Nanotubes

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