Many low-lying isomers of the cationic and neutral niobium trimer and tetramer

Fowler, Joseph E.; García, Antón; Ugalde, Jesús M.

doi:10.1103/physreva.60.3058

Cited by 27 publications

(33 citation statements)

References 46 publications

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“…Our results are in good agreement with those obtained by Fowler et al 17 All these theoretical studies show that the ground state was a doublet. The experimental results by spectroscopy of mass selected 22 show that the structure for Nb 3 is a nearly equilateral triangle, although the authors did not measure bond lengths and local magnetic moments neither, they measured the vibrational frequencies 227.4 cm −1 and 334.9 cm −1 .…”

Section: Resultssupporting

confidence: 93%

A Density Functional Study of Small Niobium Clusters

Alvarado-Leyva

Sosa-Hernández

2009

Surf. Rev. Lett.

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Geometrical structures of Nbn clusters up to n = 7 are calculated at the B3LYP/LanL2DZ level. The average binding energy, along the local magnetic moments, is calculated, together with the HOMO-LUMO gap and the mean bond length. The ground-state structures of niobium clusters favor higher-dimensional configuration and higher coordination number. The average binding energy increases with the number of atoms and the magnetic order into the clusters depends on the cluster size, all the clusters present a HOMO-LUMO gap larger than 1 eV.

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Section: Resultssupporting

confidence: 93%

A Density Functional Study of Small Niobium Clusters

Alvarado-Leyva

Sosa-Hernández

2009

Surf. Rev. Lett.

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“…Majumdar and Balasubramanian [16] reported the ground state of Nb 3 is 2 B 1 (C 2v ) state at B3LYP and MRSDCI level. This agreed with the results of Fowler and coworker [20], but disagreed with DFT results of Goodwin et al [19] and Kumar et al [15] who reported a 2 A 2 ground state for Nb 3 . Zhai and coworker [21] predicted the distorted 2 A″ (C s ) triangular structure for the ground state of Nb 3 .…”

Section: Introductionsupporting

confidence: 79%

“…A series of experiments on the reactiviey of Nb clusters have also been performed using fast flow reactor techniques [10][11][12], flow tube [13], and guided ion beam measurements [14], and the results show interesting size effects in their gas phase reactivity, e.g., toward hydrogen, nitrogen, or small hydrocarbons and so on. On the theoretical side [15][16][17][18][19][20][21][22][23][24][25][26][27][28], theoretical studies on Nb clusters show they have low symmetry in comparison with other clusters such as Ti n ,Y n and Sc n . The ground states of Nb clusters always tried to remain in their lowest possible spin state, expect for Nb 2 .…”

Section: Introductionmentioning

confidence: 98%

Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study

Wang

et al. 2011

J Mol Model

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The application of the ab initio stochastic search procedure with Saunders "kick" method has been carried out for the elucidation of global minimum structures of a series of Al-doped clusters, Nb(n)Al (1 ≤ n ≤ 10). We have studied the structural characters, growth behaviors, electronic and magnetic properties of Nb(n)Al by the density functional theory calculations. Unlike the previous literature reported on Al-doped systems where ground state structures undergo a structural transition from the Al-capped frame to Al-encapsulated structure, we found that Al atom always occupies the surface of Nb(n)Al clusters and structural transition does not take place until n = 10. Note that the fragmentation proceeds preferably by the ejection of an aluminum atom other than niobium atom. According to the natural population analysis, charges always transfer from aluminum to niobium atoms. Furthermore, the magnetic moments of the Nb(n)Al clusters are mainly located on the 4d orbital of niobium atoms, and aluminum atom possesses very small magnetic moments.

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“…Mainly the density-functional theory has been employed to study their geometric and electronic structures with the aim to find correlations with experimental observations, e.g., on the size dependence of reactivities, electron binding energies, or bond dissociation energies. 17,[39][40][41][42][43][44][45][46][47][48][49][50] The multireference character of the wavefunctions of small niobium clusters containing three to five atoms has been taken into account by using the complete active space multiconfiguration self-consistent field method followed by the multireference singles plus doubles configuration interaction. [43][44][45] This approach generally gives similar ground state structures compared to DFT, although it is expected that explicit treatment of the interaction of different electronic configurations leads to a better description of the various low-lying electronic states.…”

Section: Introductionmentioning

confidence: 99%

The far-infrared spectra of neutral and cationic niobium clusters: Nb5∕+ to Nb9∕+

Fielicke

Rätsch

Helden

et al. 2007

The Journal of Chemical Physics

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Far-infrared absorption spectra of small neutral and cationic niobium clusters containing five to nine Nb atoms have been obtained by multiple photon dissociation spectroscopy of their argon complexes. The experimental far-IR spectra are recorded in the 85-600 cm −1 region and cover the range of the structure-specific vibrational fundamentals, i.e., the finger-print range, for these metal clusters. The experiments are accompanied by quantum chemical calculations employing the density-functional theory. A comparison of the experimental and calculated far-IR spectra allows to identify the cluster structures. Although the experimental spectra for clusters containing five, six, eight, and nine Nb atoms are very different for cationic and neutral clusters, the comparison with theory reveals that, nevertheless, the overall geometries for cations and neutrals are very similar, except for Nb 6 0/+ .

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Many low-lying isomers of the cationic and neutral niobium trimer and tetramer

Cited by 27 publications

References 46 publications

A Density Functional Study of Small Niobium Clusters

A Density Functional Study of Small Niobium Clusters

Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study

The far-infrared spectra of neutral and cationic niobium clusters: Nb5∕+ to Nb9∕+

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