Theoretical investigation of manganese adsorption on graphene and graphane: A first-principles comparative study

AlZahrani, A.Z.

doi:10.1016/j.physb.2011.12.127

Cited by 18 publications

(14 citation statements)

References 53 publications

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“…For the HEX structure of carbon, i.e., graphene, we calculate a lattice constant of 2.47Å, in excellent agreement with the experimental value of 2.46Å [8] and theoretical value of 2.45Å using a local [51] or semilocal spin-polarized [52] functional for exchange and correlation.…”

Section: A Geometry and Energeticssupporting

confidence: 76%

Stability and electronic structure of two-dimensional allotropes of group-IV materials

et al. 2015

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We study six different two-dimensional (2D) allotropes of carbon, silicon, germanium, and tin by means of the ab initio density functional theory for the ground state and approximate methods to calculate their electronic structures, including quasiparticle effects. Four of the investigated allotropes are based on dumbbell geometries, one on a kagome lattice, and one on the graphenelike hexagonal structure for comparison. Concerning carbon, our calculations of the cohesive energies clearly show that the hexagonal structure (graphene) is most stable. However, in the case of Si and Ge, the dumbbell structures, particularly the large honeycomb dumbbell (LHD) geometries, are energetically favored compared to the sp 2 /sp 3 -bonded hexagonal lattice (i.e., silicene and germanene). The main reason for this is the opening of a band gap in the honeycomb dumbbell arrangements. The LHD sheet crystals represent indirect semiconductors with a K → gap of about 0.5 eV. In the Sn case we predict the MoS 2 -like symmetry to be more stable, in contrast to the stanene and LHD geometries predicted in literature. Our results for freestanding group-IV layers shine new light on recent experimental studies of group-IV overlayers on various substrates.

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Section: A Geometry and Energeticssupporting

confidence: 76%

Stability and electronic structure of two-dimensional allotropes of group-IV materials

et al. 2015

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“…It was also shown that a maximum magnetic moment of 3.5 μ B can be reached by embedding Mn in graphane. In another DFT study by AlZahrani revealed that the hollow‐site adsorption configuration on graphane is the most preferable one for Mn atoms . Also, a heterojunction structure embedded with nickel and vanadium within graphane suppress the spin‐down current while the spin‐up current appears at the negative bias voltage, resulting in a spin current diode.…”

Section: Engineering the Properties Of Graphanementioning

confidence: 99%

Graphane

Şahin

Leenaerts

Singh

et al. 2015

WIREs Comput Mol Sci

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Atomically thin crystals have recently been the focus of attention, in particular, after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class, the chemically derived graphenes have attracted tremendous interest. It was shown that, although bulk graphite is a chemically inert material, the surface of single layer graphene is rather reactive against individual atoms. So far, synthesis of several graphene derivatives have been reported such as hydrogenated graphene 'graphane' (CH), fluorographene (CF), and chlorographene (CCl). Moreover, the stability of bromine and iodine covered graphene were predicted using computational tools. Among these derivatives, easy synthesis, insulating electronic behavior and reversibly tunable crystal structure of graphane make this material special for future ultra-thin device applications. This overview surveys structural, electronic, magnetic, vibrational, and mechanical properties of graphane. We also present a detailed overview of research efforts devoted to the computational modeling of graphane and its derivatives. Furthermore recent progress in synthesis techniques and possible applications of graphane are reviewed as well.

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“…Moreover, the appropriate substrate is expected to preserve its intrinsic properties and that of bound TM atoms. Two-dimensional (2D) carbon-based and related surfaces with compacted hexagonal rings have been a frequent choice for trapping TM atoms [4], [5], [6], [7] due to their desirable surface properties. Numerous works have so far been done to investigate the stable geometries and electronic properties of TM atoms adsorption on graphene and boron nitride sheets [7], [8], [9].…”

Section: Introductionmentioning

confidence: 99%

Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations

Abdullahi

Yoon

Halim

et al. 2017

Philosophical Magazine

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We employ first-principles calculations to study the mechanical, geometrical, electronic and magnetic properties of Fe atom embedded s-triazine (Fe@C 6 N 6 ) system under the influence of external environment. Our results show that the binding energy of Fe@C 6 N 6 can be modulated by an applied tensile deformation and perpendicular electric field. The non-magnetic semiconducting property of pure s-triazine sheet (C 6 N 6 ) is found to change upon embedding of Fe atom in the porous site of the sheet. It is revealed that the Fe@C 6 N 6 system exhibits half-metallic electronic character with a magnetic moment in the the order similar to that of an isolated Fe atom. Furthermore, electronic and magnetic properties of the Fe@C 6 N 6 systems are preserved up to a maximum value of 10 V/nm in electric field strength and 6% tensile strain. Interestingly, we find that the half-metallic electronic character of Fe@C 6 N 6 system can be tuned into a semiconductor via adsorption of atoms and molecules into the Fe@C 6 N 6 system. The magnetic moment of Fe@C 6 N 6 with adsorbed atoms/molecules is also modified. Our findings may serve as a guide for future applications of Fe@C 6 N 6 structures in spintronics devices.

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Theoretical investigation of manganese adsorption on graphene and graphane: A first-principles comparative study

Cited by 18 publications

References 53 publications

Stability and electronic structure of two-dimensional allotropes of group-IV materials

Stability and electronic structure of two-dimensional allotropes of group-IV materials

Graphane

Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations

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