First-principles Study of Electronic and Magnetic Properties of Manganese Decorated Graphene

Paudel, Bishnu P.; Pantha, Nurapati; Adhikari, Narayan Prasad

doi:10.3126/jnphyssoc.v3i1.14439

Cited by 5 publications

(4 citation statements)

References 25 publications

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“…Low migration barriers in the range of 0.2-0.8 eV have been found in theoretical investigations, implying high adatom mobility at room temperature. 190 Many researchers have performed DFT calculations of the adsorption of various metal atoms [191][192][193][194][195][196][197][198][199][200][201][202][203][204][205] to investigate energetically stable adsorption sites and their effects on graphene's structural, electronic, and magnetic properties. When Au atoms are bonded to graphene, electrons are transferred from graphene to Au atoms, making the graphene p-doped.…”

Section: Foreign Adatom Defectsmentioning

confidence: 99%

Various defects in graphene: a review

2022

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Section: Foreign Adatom Defectsmentioning

confidence: 99%

Various defects in graphene: a review

2022

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“…68,75 The spin polarized band structures obtained upon adsorption of Mn, Fe and Co atoms are different from the band structure of pristine graphene. 68 Through the adsorption of Mn, 89 Ca, Ba and Sr atoms 67 at the surface of graphene, the symmetrical band structure of isolated graphene tended to be asymmetrical, which indicates the induction of a magnetic moment in the adatom-adsorbed graphene system. 89 Magnetic moments of 5.62 m B (ref.…”

Section: Modulation Via Metals and Non-metalsmentioning

confidence: 99%

“…68 Through the adsorption of Mn, 89 Ca, Ba and Sr atoms 67 at the surface of graphene, the symmetrical band structure of isolated graphene tended to be asymmetrical, which indicates the induction of a magnetic moment in the adatom-adsorbed graphene system. 89 Magnetic moments of 5.62 m B (ref. 68 and 89) and 0.86 m B (ref.…”

Section: Modulation Via Metals and Non-metalsmentioning

confidence: 99%

Modulating the electronic and magnetic properties of graphene

et al. 2017

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Graphene, an sp2 hybridized single sheet of carbon atoms organized in a honeycomb lattice, is a zero band gap semiconductor or semimetal. This emerging material has been the subject of recent intensive research due to the novelty of its structural, electronic, optical, mechanical, and magnetic properties. Due to these properties, graphene is a favorable material for the fabrication of electronic devices, transparent electrodes, spintronics devices, and a growing array of several other applications that explore the potential of this marvelous material. However, the lack of intrinsic band gap and nonmagnetic nature of graphene limit its practical applications in the widely expanding field of carbon-based devices. To take advantage of the hidden potential of this material, numerous techniques have been developed to tailor its electronic and magnetic properties. These methods include the mutual interaction between graphene layer and its substrate, doping with surface adatoms, substitutional doping, vacancy creation, and edges and strain manipulation. Herein, an overview of recently emerging innovative techniques adopted to tailor the electronic and magnetic properties of graphene is presented. The limitations, possible directions for future research and applications in diverse fields of these methods are also mentionedpublishersversionPeer reviewe

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“…Present calculations found the magnitude of total magnetization (of Co-adatom graphene) as 1.55 μ B . The value was different from both of its constituents, graphene 0μ B (Paudel et al, 2015) and isolated cobalt 3 μ B (Kittel, 2015). In the process of adsorption of an adatom on graphene, there was a rearrangement of electronic charge within the system and also in between the interacting systems.…”

Section: Fig 2 Band Structure Of the 4 × 4 Supercells Of Pure Graphmentioning

confidence: 89%

First-Principles Study of Molecular Adsorption of Hydrogen/s on Co-Adatom Graphene

Pantha

Thapa

Adhikari

2020

J. Inst. Sci. Tech.

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The study of graphene and its allotropes help to understand fundamental science and their role in the industry. The adsorption of transition metal adatom on mono-layer graphene can tune the geometrical, electronic, and magnetic properties of the material according to the requirement for the practical applications. In the present work, the geometrical stability, electronic and magnetic properties, and also the redistribution of electronic charge of single cobalt atom (Co) adsorbed graphene with reference to pure graphene have been investigated to develop a model system for the effective storage of hydrogen. The density functional theory (DFT) based first-principles calculations by incorporating van der Waals (VDW) interactions within DFT-D2 levels of approximation implemented in the quantum ESPRESSO package was used. The band structure and density of states of cobalt-adatom graphene show that the material is metallic and magnetic with a total magnetic moment of 1.55 μB. The change in the electronic distribution of Co-adatom graphene has been found favorable for adsorbing molecular hydrogen/s with greater strength. The increasing number of adsorbed molecular hydrogen/s (n=1 to 7) onto the substrate shows varying binding energy per hydrogen molecule, high enough at low concentration (n=1, 2, and 3), and then decreases slowly on increasing the value of n. The nature of adsorption and binding energy per hydrogen molecule (with a range of 0.116 - 0.731 eV/ H2) are found useful to meet a standard target for hydrogen storage in such materials.

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First-principles Study of Electronic and Magnetic Properties of Manganese Decorated Graphene

Abstract: The functionalization of graphene by the addition of Manganese (Mn)

Cited by 5 publications

References 25 publications

Various defects in graphene: a review

Various defects in graphene: a review

Modulating the electronic and magnetic properties of graphene

First-Principles Study of Molecular Adsorption of Hydrogen/s on Co-Adatom Graphene

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