Theoretical study of iron-filled carbon nanotubes

Weissmann, Mariana; García, Gabriela; Kiwi, Miguel; Ramírez, Raúl Madrid; Fu, Chu‐Chun

doi:10.1103/physrevb.73.125435

Cited by 71 publications

(61 citation statements)

References 39 publications

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“…Yet a variety of filled SWCNTs have been modelled (e.g. filled with materials as varied as KI [141], (Sc,Ti,V) 8 C 12 carbohedrenes [142], water [143], DNA [144], Cu [145], Ag and CrO 3 [32], acetylene [146], Ge [147]), a majority of theoretical works mostly concerns transition metal filled SWCNTs, more specifically Fe, and aims at predicting the related magnetic behaviour with respect to the iron wire structure [148,[149][150][151][152].…”

Section: A3 Behaviours and Propertiesmentioning

confidence: 99%

“…The magnetic behaviour of filled SWCNTs is also a fast-growing topic, although theoretical works [145,[149][150][151] are still more numerous than experimental ones [12,121,122,178]. (14,14) and (15,15) The latter examples showed that, for iron, the ferromagnetic property is maintained in spite of its nanowire morphology with a nanometre-sized diameter, as a good example of an intrinsic property of the encapsulated material that is transferred to the whole hybrid material.…”

Section: A32 Electronic Properties (Transport Magnetism and Others)mentioning

confidence: 99%

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Filled Carbon Nanotubes: (X@CNTs)

Sloan

Monthioux

2011

Carbon Meta‐Nanotubes

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Whilst fullerene and related materials are the most inserted molecules in carbon nanotubes (CNTs), other molecular species including Zn-diphenylporphyrin (i.e. Zn-DPP) [1], orthocarborane [2,3], metallocenes [4,5], octasiloxane [6] and squarylium dye [7], among others have been encapsulated within either single-, double-or multiple walled carbon nanotubes (SWCNTs, DWCNTs and MWCNTs, respectively) and directly imaged by either high resolution transmission electron microscopy (HRTEM) or related techniques. In tandem with these studies, one-dimensional (1D) nanowires of a wide variety of materials including multiplets of polymeric iodine chains [8,9]

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Section: A3 Behaviours and Propertiesmentioning

confidence: 99%

Section: A32 Electronic Properties (Transport Magnetism and Others)mentioning

confidence: 99%

Filled Carbon Nanotubes: (X@CNTs)

Sloan

Monthioux

2011

Carbon Meta‐Nanotubes

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“…Encapsulation of nanotubes with electron-donor or electron-acceptor compounds allows one to increase or, accordingly, decrease an electron density on nanotube walls [5][6][7]. This makes it possible to control the electronic properties of SWNTs by intercalating an electron-acceptor or electron-donor substances and even form a p-n junction, for example, in the case of a partially-filled nanotube, which is essential for application in nanoelectronics.…”

Section: Introductionmentioning

confidence: 99%

Quasi free-standing one-dimensional nanocrystals of PbTe grown in 1.4 nm SWNTs

Lukashin¹,

Falaleev²,

Verbitskiy³

et al. 2015

Nanosist.: fiz. him. mat.

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Here, we show successful filling of 1.4 nm single-walled carbon nanotubes (SWNT) with PbTe nanocrystals. The structure of one-dimensional PbTe in SWNT was determined using high-resolution transmission electron microscopy (HRTEM). The electronic structure of composites was studied by optical absorbance and Raman spectroscopies indicating no noticeable interaction of encapsulated PbTe with SWNT wall. Experimental data are supported by ab-initio calculations, showing non-zero density of states at the Fermi level of PbTe@SWNT(10,10) provided by both SWNT and PbTe states and thus metallic conductivity of the composite.

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“…18 Furthermore, as far as finite ZNTs can be considered as organic molecules containing π electrons, our results can be useful in the interpretation of the local spin polarization at the organicferromagnetic interface, which has been recently described both theoretically and experimentally. 19 Previous calculations of the electronic structure of 3d transition-metal atoms and clusters bonded to carbon nanostructures have considered infinitely long carbon nanotubes, [20][21][22][23][24][25][26][27][28] an infinite graphene sheet, 26,29,30 capped finite ZNTs, 31,32 or finite nanotubes with unsaturated open ends. 33 The effects due to the edge states have not been analyzed in those works.…”

Section: Introductionmentioning

confidence: 99%

“…They found that the magnetism of the encapsulated Fe atoms is not enhanced, in general. Calculations for Fe nanowires inside infinite nanotubes 24 predict ferromagnetic ordering in the iron structure when the ratio between the diameters of the nanowire and the nanotube is small, and a tendency towards AFM ordering when the iron wire fits tightly into the nanotube.…”

Section: Introductionmentioning

confidence: 99%

Electronic and magnetic properties of Fe clusters inside finite zigzag single-wall carbon nanotubes

et al. 2013

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Density functional calculations of the electronic structure of the Fe 12 cluster encapsulated inside finite singlewall zigzag carbon nanotubes of indices (11,0) and (10,0) have been performed. Several Fe 12 isomers have been considered, including elongated shape isomers aimed to fit well inside the nanotubes, and the icosahedral minimum energy structure. We analyze the structural and magnetic properties of the combined systems, and how those properties change compared to the isolated systems. A strong ferromagnetic coupling between the Fe atoms occurs both for the free and the encapsulated Fe 12 clusters, but there is a small reduction (3-7.4 μ B ) of the spin magnetic moment of the encapsulated clusters with respect to that of the free ones (μ = 38 μ B ). The reduction of the magnetic moment is mostly due to the internal redistribution of the spin charges in the iron cluster. In contrast, the spin magnetic moment of the carbon nanotubes, which is zero for the empty tubes, becomes nonzero (1-3 μ B ) because of the interaction with the encapsulated cluster. We have also studied the encapsulation of atomic Fe and the growth of small Fe n clusters (n = 2, 4, 8) encapsulated in a short (10,0) tube. The results suggest that the growth of nanowires formed by distorted tetrahedral Fe 4 units will be favorable in (10,0) nanotubes and nanotubes of similar diameter.

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Theoretical study of iron-filled carbon nanotubes

Cited by 71 publications

References 39 publications

Filled Carbon Nanotubes: (X@CNTs)

Filled Carbon Nanotubes: (X@CNTs)

Quasi free-standing one-dimensional nanocrystals of PbTe grown in 1.4 nm SWNTs

Electronic and magnetic properties of Fe clusters inside finite zigzag single-wall carbon nanotubes

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