Computational Studies of Metal−Carbon Nanotube Interfaces for Regrowth and Electronic Transport

Börjesson, Anders; Zhu, Wuming; Amara, Hakim; Bichara, Christophe; Bolton, Kim

doi:10.1021/nl8036245

Cited by 31 publications

(53 citation statements)

References 33 publications

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“…These SWNTs are longer than the TB cutoff distance, and the similarity between the results obtained from these SWNTs and those obtained from shorter capped SWNTs [14] supports the fact that the use of long or capped SWNTs does not affect the data presented here. The calculations were performed at 1000 or 1500 K, which is relevant to chemical vapor deposition growth and regrowth of SWNTs.…”

Section: Methodssupporting

confidence: 85%

“…Their study showed that solubility of carbon atoms in nickel is limited, but that carbon atoms are also stable at subsurface sites. The validity of the Hamiltonian for studying SWNT-Ni cluster systems has been conÀrmed by comparison with DFT calculations [14]. À Nano Res (2009) 2: 774 782…”

Section: Methodsmentioning

confidence: 99%

“…In all cases the Ni atoms are initially located on the SWNT wall (both interior and exterior to the SWNT) or near an SWNT open end. Results when the atoms are initially uniformly distributed on the walls have been presented elsewhere [14], and here we present results when the atoms are initially clustered on the SWNT wall.…”

Section: Methodsmentioning

confidence: 99%

“…In the first type, previously called a gently docked structure [14], the cluster is placed below the lowest SWNT ring, and in the second type, previously called forced docking, the SWNT is immersed ~1.5 Å into the cluster. The initial Ni clusters are cut from the bulk nickel face centered cubic (fcc) structure.…”

Section: Methodsmentioning

confidence: 99%

“…Previous calculations include density functional theory (DFT) geometry optimisation [5,6], molecular dynamics [7,8], direct dynamics based on tight binding [9] and DFT [10,11] forces, and tight binding Monte Carlo (TBMC) simulations [12][13][14]. For example, previous TBMC simulations at 1000 K showed that Ni atoms that are uniformly distributed over an SWNT wall aggregate and diffuse to the open end of the SWNT, where they remain for the remainder of the simulation [14]. This is important to SWNT regrowth where, as discussed above, one evaporates metal atoms into the growth chamber before heating and introducing feedstock for regrowth [4].…”

Section: Introductionmentioning

confidence: 99%

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Density functional theory and tight binding-based dynamical studies of carbon metal systems of relevance to carbon nanotube growth

et al. 2009

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Density functional theory (DFT) and tight binding (TB) models have been used to study systems containing single-walled carbon nanotubes (SWNTs) and metal clusters that are of relevance to SWNT growth and regrowth. In particular, TB-based Monte Carlo (TBMC) simulations at 1000 or 1500 K show that Ni atoms that are initially on the surface of the SWNT or that are clustered near the SWNT end diffuse to the nanotube end so that virtually none of the Ni atoms are located inside the nanotube. This occurs, in part, due to the lowering of the Ni atom energies when they retract from the SWNT to the interior of the cluster. Aggregation of the atoms at the SWNT end does not change the chirality within the simulation time, which supports the application of SWNT regrowth (seeded growth) as a potential route for chirality-controlled SWNT production. DFT-based geometry optimisation and direct dynamics at 2000 K show that Cr and Mo atoms in Cr 5 Co 50 and Mo 5 Co 50 clusters prefer to be distributed in the interior of the clusters. Extension of these calculations should deepen our understanding of the role of the various alloy components in SWNT growth.

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Section: Methodssupporting

confidence: 85%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Density functional theory and tight binding-based dynamical studies of carbon metal systems of relevance to carbon nanotube growth

et al. 2009

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Progress in Electrochemical and Electrophoretic Deposition of Nickel with Carbonaceous Allotropes: A Review

Awasthi

Pandey

et al. 2019

Adv Materials Inter

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Ni has applications in batteries, microchips, aerospace, medical equipment, power generation, and automotive industries but corrosion, erosion, and wear can destruct the surface and make it inept for the applications mentioned above. Carbonaceous reinforcements of carbon nanotubes (CNT), graphene, diamond, diamond‐like carbon, and fullerene have supplemented the performance of Ni coatings. Electrochemical (ED) and electrophoretic deposition (EPD) are widely used techniques to deposit coating. This review encompasses an overview of research progress in the domain of ED and EPD of Ni with carbonaceous reinforcements along with the influencing parameters, mechanism of deposition, description of types, and potential applications of carbonaceous reinforcements. The ample depiction on mechanical, tribological, and electrochemical properties reveals an amended hardness (610 Hv), elastic modulus (240 GPa), wear resistance (wear rate ≈2 × 10−5 mm3 N m−1) and corrosion resistance (Icorr = 0.398 µA cm−2) of Ni‐carbonaceous deposit coatings. Nonetheless, the interconnection of experimental evaluations along with the theoretical studies using first‐principles density functional theory, ab initio, and computational simulations can also deliver a new insight to structural stability, electronic properties, and interfacial mechanism of Ni‐carbonaceous coatings. Thus, this review in detail presents the correlative narration of experimental and theoretical studies of Ni‐carbonaceous depositions that provide multifunctional and prominent research direction on multifunctional coatings.

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Organic–Inorganic Hybrid Interfaces for Spin Injection into Carbon Nanotubes and Graphene

et al. 2022

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Spintronics is a quantum technology which aims at adding the spin quantum degree of freedom to conventional CMOS electronics. Since the discovery of the giant magneto-resistance in 1988, considered as the birth of this field, spintronics continues flooding the market with plethora of devices used in everyday life applications such as hard drive read heads or magnetic random-access memories, and so on. From a fundamental research perspective, the field is still blooming bringing post-CMOS perspectives technologically closer to the reality with, for instance, prototypes of all-spin-logic circuits and neuromorphic chips. To sustain this intense research activity, a quest for new platform materials is also taking place not only to enhance existing performances but also to generate novel functionalities. In this vein, carbon nanostructures such as molecules, graphene, and carbon nanotubes are among the most sought-after materials. In this review, spin transport experiments in carbon nanotubes and graphene are first detailed and then, the necessity to consider new hybrid interfaces are highlighted for a better control of the spin injection at the quantum device level.

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Computational Studies of Metal−Carbon Nanotube Interfaces for Regrowth and Electronic Transport

Cited by 31 publications

References 33 publications

Density functional theory and tight binding-based dynamical studies of carbon metal systems of relevance to carbon nanotube growth

Density functional theory and tight binding-based dynamical studies of carbon metal systems of relevance to carbon nanotube growth

Progress in Electrochemical and Electrophoretic Deposition of Nickel with Carbonaceous Allotropes: A Review

Organic–Inorganic Hybrid Interfaces for Spin Injection into Carbon Nanotubes and Graphene

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