Atomic structure of monolayer graphite formed on Ni(111)

Gamo, Y.; Nagashima, A.; Wakabayashi, Makoto; Terai, M.; Oshima, C.

doi:10.1016/s0039-6028(96)00785-6

Cited by 396 publications

(316 citation statements)

References 19 publications

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“…31,35 Earlier low-energy electron diffraction ͑LEED͒ measurements found a Nigraphene bond distance of 2.1 Å. 28 We note that both of these results are in line with the LDA calculations. On the other hand LDA is not expected to work well for highly inhomogeneous systems such as the interface structures investigated here.…”

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confidence: 88%

Graphene on metals: A van der Waals density functional study

et al. 2010

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We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density approximation (LDA) which predicts relatively strong binding for Ni,Co and Pd, the vdW-DF predicts weak binding for all metals and metal-graphene distances in the range 3.40-3.72 Å. At these distances the graphene bandstructure as calculated with DFT and the many-body G0W0 method is basically unaffected by the substrate, in particular there is no opening of a band gap at the K-point.

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confidence: 88%

Graphene on metals: A van der Waals density functional study

et al. 2010

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“…Both PBE and PBE-D2 provide an accurate description of the Ni(111)-G distance (2.17 Å and 2.07 Å , respectively), which favorably compares to the experimental value of 2.11 ± 0.07 Å. 24 This aspect has particular relevance due to the mutual influence between adsorption geometry and charge distribution. Spin polarized DFT calculations are performed with Quantum ESPRESSO 43 on a periodic 2 × 2 supercell (the unit cell being ( √ 3 × √ 3)R30 with respect to (1 × 1)Ni(111) as in Fig.…”

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confidence: 60%

“…[20][21][22][23][24][25][26][27][28][29][30][31][32][33][34] From the electronic point of view, the relatively strong interaction 20,30 between Ni(111) and graphene leads to hybridization between graphene π and Ni 3d orbitals, resulting in band-gap opening. 20,23,35,36 Coherently with π states hybridization, charge redistribution occurs, implying electron accumulation close to the G surface.…”

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confidence: 99%

Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate

Ambrosetti

Silvestrelli

2016

The Journal of Chemical Physics

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Due to the unique combination of structural, mechanical, and transport properties, graphene has emerged as an exceptional candidate for catalysis applications. The low chemical reactivity caused by sp2 hybridization and strongly delocalized π electrons, however, represents a main challenge for straightforward use of graphene in its pristine, free-standing form. Following recent experimental indications, we show that due to charge hybridization, a Ni(111) substrate can enhance the chemical reactivity of graphene, as exemplified by the interaction with the CO molecule. While CO only physisorbs on free-standing graphene, chemisorption of CO involving formation of ethylene dione complexes is predicted in Ni(111)-graphene. Higher chemical reactivity is also suggested in the case of oxidized graphene, opening the way to a simple and efficient control of graphene chemical properties, devoid of complex defect patterning or active metallic structures deposition.

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“…Graphene was found to bind to the Ni (111) surface at 2.11±0.07Å chemically (from experiment [20]) and at 3.3Å physically (from theory [21]), respectively. In Fig.…”

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confidence: 94%

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

et al. 2013

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Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved descriptions for weak bonds (without loss of accuracy for strong ones) from a newly-developed semilocal meta-GGA (MGGA), by applying it to molecules, surfaces, and solids. We argue that this improvement comes from using the right MGGA dimensionless ingredient to recognize all types of orbital overlap.PACS numbers: 34.20.Gj, 31.15.E-, 87.15.ADue to its computational efficiency and reasonable accuracy, the Kohn-Sham density functional theory [1][2][3] with semilocal approximations to the exchangecorrelation energy, e.g., the local spin density approximation (LSDA) [4,5] and the standard Perdew-BurkeErnzerhof (PBE) generalized gradient approximation (GGA) [6], is one of the most widely-used electronic structure methods in materials science, surface science, condensed matter physics, and chemistry. Semilocal approximations display a well-understood error cancellation between exchange and correlation in bonding regions. Thus some intermediate-range correlation effects, important for strong and weak bonds, are carried by the exchange part of the approximation. However, it is well-known that these approximations cannot yield correct long-range asymptotic dispersion forces [7]. This raises doubts about the suitability of semilocal approximations for the description of weak interactions (including hydrogen bonds and van der Waals interactions), even near equilibrium where most interesting properties occur. These doubts are supported by the performance of LSDA and GGAs, which are not very useful for many important systems and properties (such as DNA, physisorption on surfaces, most biochemistry, etc.).However, these doubts are challenged by recent developments in semilocal meta-GGAs (MGGA) [8][9][10][11][12][13][14] (which are useful by themselves and as ingredients of hybrid functionals [14]). Compared to GGAs, which use the density n(r) and its gradient ∇n as inputs, MGGAs additionally include the positive kinetic energy density τ = k |∇ψ k | 2 /2 of the occupied orbitals ψ k . For simplicity, we suppress the spin here. By including training sets of noncovalent interactions, the moleculeoriented and heavily-parameterized M06L MGGA was trained to capture medium-range exchange and correlation energies that dominate equilibrium structures of noncovalent complexes [9]. Madsen et al. showed that the inclusion of the kinetic energy densities enables MGGAs to discriminate between dispersive and covalent interactions, which makes the M06L MGGA [9] suitable for layered materials bonded by van der Waals interactions [15,16]. Besides improvement for noncovalent bonds, simultaneous improvement for metallic and covalent bonds is also an outstanding problem for semilocal functionals [17,18]. Ref. 18 has shown that the revised Tao-Perdew-Staroverov-Scuseria (revTPSS) [10] MGGA, due to the inclusion of ...

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Atomic structure of monolayer graphite formed on Ni(111)

Cited by 396 publications

References 19 publications

Graphene on metals: A van der Waals density functional study

Graphene on metals: A van der Waals density functional study

Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

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