Structural, Electronic, and Magnetic Properties of Small Vanadium Clusters

Sun, Houqian; Luo, Yuxiang; Zhao, Jijun; Wang, Guanghou

doi:10.1002/(sici)1521-3951(199910)215:2<1127::aid-pssb1127>3.0.co;2-m

Cited by 27 publications

(23 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…As initial geometries we started with all the structures that have been discussed previously in the literature. [12][13][14][15][16][17] In addition, we tried a large number of different geometries that were derived from previously calculated structures. For example, for many clusters one can describe the geometry as a superposition of smaller building blocks that typically are trigonal, tetragonal, pentagonal, or hexagonal pyramids.…”

Section: A Computational Proceduressupporting

confidence: 71%

“…This is in agreement with previous results 12,13,15,17 that all predict this structure. We have also tested a number of additional structures, but they are all significantly higher in energy.…”

Section: E Results and Discussion For V 6 +mentioning

confidence: 99%

“…The DFT calculations of Grönbeck 15 all suggest that a ͑slightly buckled͒ pentagonal bipyramid is the most stable structure. This is the structure that is shown as structure ͑B͒ in Fig.…”

Section: F Results and Discussion For V 7 +mentioning

confidence: 99%

“…A recent DFT study by Li et al 14 reports results for neutral, anionic, and cationic vanadium clusters of sizes up to 8. Studies that are based on empirical potentials 15 and the tight binding method 16,17 have looked at the optimized atomic structure for even larger neutral vanadium clusters.…”

Section: Introductionmentioning

confidence: 99%

“…IV L͒, the structure for V 13 + might be the ͑slightly distorted͒ icosahedron. As will be discussed below, we suggest that V 15 + has the structure of a bulklike capped cube. These are both highly symmetric structures.…”

mentioning

confidence: 99%

See 4 more Smart Citations

Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra

Rätsch

Fielicke

Kirilyuk

et al. 2005

The Journal of Chemical Physics

View full text Add to dashboard Cite

The far-infrared vibrational spectra for charged vanadium clusters with sizes of 3-15 atoms have been measured using infrared multiple photon dissociation of V n + Ar→ V n + + Ar. Using density-functional theory calculations, we calculated the ground state energy and vibrational spectra for a large number of stable and metastable geometries of such clusters. Comparison of the calculated vibrational spectra with those obtained in the experiment allows us to deduce the cluster size specific atomic structures. In several cases, a unique atomic structure can be identified, while in other cases our calculations suggest the presence of multiple isomers.

show abstract

Section: A Computational Proceduressupporting

confidence: 71%

Section: E Results and Discussion For V 6 +mentioning

confidence: 99%

Section: F Results and Discussion For V 7 +mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

See 3 more Smart Citations

Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra

Rätsch

Fielicke

Kirilyuk

et al. 2005

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

Structural, Electronic, and Magnetic Properties of Mixed V13?xRhx (x = 0 to 13) Clusters

Sun

Ren

Wang

2001

phys. stat. sol. (b)

Self Cite

View full text Add to dashboard Cite

Subject classification: 61.46.þw; 73.22.Àf; 75.50.Tt; S1.2Using an empirical many-body potential, we performed Genetic Algorithm (GA) to determine the ground-state atomic configurations of V 13Àx Rh x (x ¼ 0 to 13) clusters. The lowest-energy structures of both bimetallic and pure ðx ¼ 0 and 13Þ clusters are deformed icosahedra. In general, there is a tendency for Rh atoms to be segregated at the surfaces of the bimetallic clusters, although this effect can coexist with ordering. Based upon the optimized geometries, the ground state electronic and magnetic properties of these clusters are calculated by using an spd-band model Hamiltonian in the unrestricted Hartree-Fock approximation. Due to the strong coupling of the electronic states of Rh and V atoms, the electronic structure and the magnetism of these clusters vary completely with the change in the ratio of the two classes of atoms. The average magnetic moments per atom for Rh and V atoms m Rh , m nV , as well as the average magnetic moment m m for these clusters oscillate as functions of the numbers x of Rh atoms.

show abstract

The Challenge of Predicting Atomic Structure

Ciobanu

Wang

2013

Atomic Structure Prediction of Nanostructures, Clusters and Surfaces

View full text Add to dashboard Cite

Structural, Electronic, and Magnetic Properties of Small Vanadium Clusters

Cited by 27 publications

References 16 publications

Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra

Structure determination of small vanadium clusters by density-functional theory in comparison with experimental far-infrared spectra

Structural, Electronic, and Magnetic Properties of Mixed V13?xRhx (x = 0 to 13) Clusters

The Challenge of Predicting Atomic Structure

Contact Info

Product

Resources

About