Density-functional study of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi mathvariant="normal">Sc</mml:mi><mml:mi>n</mml:mi></mml:msub></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mo>(</mml:mo><mml:mi>n</mml:mi><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mo>–</mml:mo><mml:mn>16</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>clusters: Lowest-energy structures, electronic structure, and magnetism

Yuan, Hong; Chen, H.; Ahmed, Afaq; Zhang, J. F.

doi:10.1103/physrevb.74.144434

Cited by 51 publications

(20 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Following the Stern-Gerlach measurements 27 of a total magnetic moment of neutral Sc n clusters, several theoretical studies [28][29][30][31][32][33] using both all-electron and effective core potential (ECP) methods were performed with the aim to reproduce the experimental values. All theoretical studies including the present work found the lowest total energy state of Sc 13 to possess nearly icosahedral geometry (see Fig.…”

Section: Sc 13 and Sc 12mentioning

confidence: 99%

An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn

Gutsev

Weatherford

Belay

et al. 2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

The electronic and geometrical structures of the M12 and M13 clusters where M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn along with their singly negatively and positively charged ions are studied using all-electron density functional theory within the generalized gradient approximation. The geometries corresponding to the lowest total energy states of singly and negatively charged ions of V13, Mn12, Co12, Ni13, Cu13, Zn12, and Zn13 are found to be different from the geometries of the corresponding neutral parents. The computed ionization energies of the neutrals, vertical electron detachment energies from the anions, and energies required to remove a single atom from the M13 and M13(+) clusters are in good agreement with experiment. The change in a total spin magnetic moment of the cation or anion with respect to a total spin magnetic moment of the corresponding neutral is consistent with the one-electron model in most cases, i.e., they differ by ±1.0 μ(B). Exceptions are found only for Sc12(-), Ti12(+), Mn12(-), Mn12(+), Fe12(-), Fe13(+), and Co12(+).

show abstract

Section: Sc 13 and Sc 12mentioning

confidence: 99%

An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn

Gutsev

Weatherford

Belay

et al. 2013

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…The ionization potentials of scandium monoxide clusters, Sc n O + , have been measured and the magnetic moments of neutral scandium clusters containing between 5 and 20 metal atoms have been determined . The structures of bare scandium clusters have been calculated using density functional theory (DFT) . However, to the best of our knowledge, no studies on H 2 or D 2 chemisorption on scandium clusters have been performed.…”

Section: Introductionmentioning

confidence: 99%

H₂ Adsorption on 3d Transition Metal Clusters: A Combined Infrared Spectroscopy and Density Functional Study

et al. 2008

View full text Add to dashboard Cite

The adsorption of H 2 on a series of gas-phase transition metal (scandium, vanadium, iron, cobalt, and nickel) clusters containing up to 20 metal atoms is studied using IR-multiple photon dissociation spectroscopy complemented with density functional theory based calculations. Comparison of the experimental and calculated spectra gives information on hydrogen-bonding geometries. The adsorption of H 2 is found to be exclusively dissociative on Sc n O + , V n + , Fe n + , and Co n + , and both atomic and molecularly chemisorbed hydrogen is present in Ni n H m + complexes. It is shown that hydrogen adsorption geometries depend on the elemental composition as well as on the cluster size and that the adsorption sites are different for clusters and extended surfaces. In contrast to what is observed for extended metal surfaces, where hydrogen has a preference for high coordination sites, hydrogen can be both 2-or 3-fold coordinated to cationic metal clusters.

show abstract

“…In addition, the bonding preference of different atoms gives another efficient way to construct good candidates for the global minima or to reduce the configuration space. In our previous works, this method has been used to treat transition metal (TM) clusters [45][46][47][48][49][50][51] and lanthanide clusters, 18,20,28 for which the lowest energy structures we obtained were positively confirmed by the subsequent works using the unbiased global optimizations. 13,[52][53][54][55][56][57] Following above approaches, we consider all possible configurations for small sizes (n = 2-7), but construct a large number of initial configurations for large sizes (n = [8][9][10][11][12][13][14] primarily at the additive and substitutive patterns from the low-lying structures of Tb n±1 , e.g., three different binding modes are intensively examined for the adsorption of oxygen atom: atop, bridge, and hollow sites.…”

Section: Computational Proceduresmentioning

confidence: 70%

Monoxides of small terbium clusters: A density functional theory investigation

Zhang

Yuan

Chen

et al. 2014

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

To investigate the effect of oxygen atom on the geometrical structures, electronic, and magnetic properties of small terbium clusters, we carried out the first-principles calculations on TbnO (n = 1-14) clusters. The capping of an oxygen atom on one trigonal-facet of Tbn structures is always favored energetically, which can significantly improve the structural stability. The far-infrared vibrational spectroscopies are found to be different from those of corresponding bare clusters, providing a distinct signal to detect the characteristic structures of TbnO clusters. The primary effect of oxygen atom on magnetic properties is to change the magnetic orderings among Tb atoms and to reduce small of local magnetic moments of the O-coordinated Tb atoms, both of which serve as the key reasons for the experimental magnetic evolution of an oscillating behavior. These calculations are consistent with, and help to account for, the experimentally observed magnetic properties of monoxide TbnO clusters [C. N. Van Dijk et al., J. Appl. Phys. 107, 09B526 (2010)].

show abstract

Density-functional study ofScn(n=2–16)clusters: Lowest-energy structures, electronic structure, and magnetism

Cited by 51 publications

References 43 publications

An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn

An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn

H₂ Adsorption on 3d Transition Metal Clusters: A Combined Infrared Spectroscopy and Density Functional Study

Monoxides of small terbium clusters: A density functional theory investigation

Contact Info

Product

Resources

About

Density-functional study ofScn(n=2–16)clusters: Lowest-energy structures, electronic structure, and magnetism

Cited by 51 publications

References 43 publications

An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn

An all-electron density functional theory study of the structure and properties of the neutral and singly charged M12 and M13 clusters: M = Sc–Zn

H2 Adsorption on 3d Transition Metal Clusters: A Combined Infrared Spectroscopy and Density Functional Study

Monoxides of small terbium clusters: A density functional theory investigation

Contact Info

Product

Resources

About

H₂ Adsorption on 3d Transition Metal Clusters: A Combined Infrared Spectroscopy and Density Functional Study