Towards an order-

Guerra, Célia Fonseca; Snijders, J.G.; Velde, G. te; Baerends, E. J.

doi:10.1007/s002140050021

Cited by 1,994 publications

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“…Our DFT calculations use the ADF 2006.01 code 23,24 with the local-spin-density approximation ͑LSDA͒ of Vosko et al 25 for the exchange-correlation energy. The frozen-core approximation is used for the helium core of the carbon atoms and four valence electrons are considered for each carbon.…”

Section: Methodsmentioning

confidence: 99%

Half-metallic finite zigzag single-walled carbon nanotubes from first principles

et al. 2008

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Density-functional calculations predict half-metallicity in zigzag single-walled carbon nanotubes of finite length with the two ends saturated with hydrogen. We have analyzed the change of the ␣-and ␤-spin electronic gaps under the influence of an electric field applied along the nanotube axis. The half-metallic behavior, in which the electronic gap is zero for one spin flavor and nonzero for the other, is obtained for a critical electric field of 3.0/ w V / Å, where w is the length of the nanotube. This critical field is the same as that predicted for graphene nanoribbons. By a detailed analysis of the spin structure of the ground state, we show the relevance of the edge states, electronic states spatially localized at the carbon atoms of the nanotube boundaries, on the on-set of half-metallicity, and on the magnetic properties of the finite semiconducting zigzag nanotubes.

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Section: Methodsmentioning

confidence: 99%

Half-metallic finite zigzag single-walled carbon nanotubes from first principles

et al. 2008

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“…We perform DFT calculations 11 using the ADF 2009.01 code 34,35 with the revPBE generalized gradient approximation 36 (GGA) for electronic exchange and correlation. Basis sets formed by Slater-type atomic orbitals are employed to construct the molecular orbitals.…”

Section: Methodsmentioning

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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“…Calculations were performed using the Amsterdam Density Functional (ADF) suite version 2012.01. 49,50 Slater type orbital (STO) triple-ζ-plus polarisation all-electron basis sets (from the ZORA/TZP database of the ADF suite) were employed. Scalar relativistic approaches were used within the ZORA Hamiltonian for the inclusion of relativistic effects and the local density approximation (LDA), with the correlation potential due to Vosko et al 51 used in all of the calculations.…”

Section: Density Functional Theory Calculationsmentioning

confidence: 99%

Alkali metal derivatives of an ortho-phenylene diamine

et al. 2014

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Treatment of the ortho-phenylene diamine C6H4-1,2-{N(H)Tripp}2 (1, PDAH2, Tripp = 2,4,6-triisopropylphenyl) with two equivalents of MR (M = Li, R = Bu n ; M = Na or K, R = CH2C6H5) afforded the dimetallated alkali metal ortho-phenylene diamide dianion complexes The structure of 2 is monomeric with one lithium coordinated to the two nitrogen centres and the other lithium η 4 -coordinated to the diazabutadiene portion of the PDA scaffold. Similar structural cores are observed for 3 and 4, except that the larger sodium and potassium ions give dimeric structures linked by multi-hapto interactions from the PDA backbone phenyl ring to an alkali metal centre. Complex 5 was not characterised in the solid state, but the structure of 6reveals coordination of cesium ions to both PDA amide centres and multi-hapto interactions to a PDA backbone phenyl ring in the next unit to generate a one-dimensional polymer. Complexes 2-6 have been variously characterised by X-ray crystallography, multi-nuclear NMR, FTIR, and EPR spectroscopies, and CHN microanalyses.

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Towards an order-

Cited by 1,994 publications

References 0 publications

Half-metallic finite zigzag single-walled carbon nanotubes from first principles

Half-metallic finite zigzag single-walled carbon nanotubes from first principles

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

Alkali metal derivatives of an ortho-phenylene diamine

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