geoscience.net logo
+ Resolve Article
+ Follow Us
Follow on FacebookFollow on Facebook
Follow on TwitterFollow on Twitter

+ Translate
+ Subscribe to Site Feed
GeoScience Most Shared ContentMost Shared Content

Scalable properties of metal clusters: a comparative study of modern exchange-correlation functionals


, : Scalable properties of metal clusters: a comparative study of modern exchange-correlation functionals. Journal of Chemical Physics 137(3): 034102-034102

The performance of eight generalized gradient approximation exchange-correlation (xc) functionals is assessed by a series of scalar relativistic all-electron calculations on octahedral palladium model clusters Pd(n) with n = 13, 19, 38, 55, 79, 147 and the analogous clusters Au(n) (for n up through 79). For these model systems, we determined the cohesive energies and average bond lengths of the optimized octahedral structures. We extrapolate these values to the bulk limits and compare with the corresponding experimental values. While the well-established functionals BP, PBE, and PW91 are the most accurate at predicting energies, the more recent forms PBEsol, VMTsol, and VT{84}sol significantly improve the accuracy of geometries. The observed trends are largely similar for both Pd and Au. In the same spirit, we also studied the scalability of the ionization potentials and electron affinities of the Pd clusters, and extrapolated those quantities to estimates of the work function. Overall, the xc functionals can be classified into four distinct groups according to the accuracy of the computed parameters. These results allow a judicious selection of xc approximations for treating transition metal clusters.

US$19.90

PMID: 22830678

DOI: 10.1063/1.4733670


Other references

Baird, R.E.; Carling, D.E.; Mullinix, B.G., 1996: Characterization and comparison of isolates of Rhizoctonia solani AG-7 from Arkansas, Indiana, and Japan, and select AG-4 isolates. Superficially, isolates of Rhizoctonia solani AG-7 and AG-4 appear to have similar cultural morphologies, and AG-7 isolates are often mistakenly identified as AG-4. It is important, therefore to develop methods for separation of AG-7 cultures from...

Beckman, O.H., 2005: Rethinking eating disorders. Treatment must account for diversity of affected population. Behavioral Healthcare Tomorrow 13(6): 12-13

Labunets, N.F.; Degtyareva, L.V., 1985: The fleas of bats in the northern Caucasus. During surveys of fleas on bats in the northern Caucasus, USSR, in 1968-82, 9 species belonging to 3 genera were recorded. Ischnopsyllus octactenus and I. hexactenus were new to the region. New data are included on the distribution of 7 species. R...

Amiri, S.; Wilson, D.R.; Anglin, C.; Van Houwelingen, A.; Masri, B.A., 2013: Isocentric 3-dimensional C-arm imaging of component alignments in total knee arthroplasty with potential intraoperative and postoperative applications. An intraoperative imaging tool for total knee arthroplasty could help avoid poor clinical outcomes related to malalignment. We investigated the feasibility of using isocentric (ISO-C) fluoroscopic imaging for this purpose. Three-dimensional ISO-C...

Koener, J.F.; Leong, J.A., 1990: Expression of the glycoprotein gene from a fish rhabdovirus by using baculovirus vectors. A cDNA fragment containing the gene encoding the glycoprotein of infectious hematopoietic necrosis virus was inserted into Autographa californica baculovirus vectors under the control of the polyhedrin promoter. A 66-kilodalton protein, identical...

Cronheim, G.E., 1970: Theoretical and practical approach to drug research analysis. Military Medicine 135(11): 1021-1027

Anonymous, 1952: NEW World: myths, martyrs and medicine men-legend, fiction and fact. Journal of the Florida Medical Association. Florida Medical Association 39(3): 189-196

Man, B.Ling.; Fu, Y.Pang., 2015: Bronchogenic carcinoma presented as Foville's syndrome. Bmj Case Reports 2015: -

Lichtenberg, F., 1955: Lesions of the intrahepatic portal radicles in Manson's schistosomiasis. In schistosomiasis mansoni, hitherto undescribed lesions in the intrahepatic portal radicles were observed, viz., (i) substitution by granuloma, (u) sclerosis and narrowing and (iii) intrahepatic thrombophlebitis. In advanced cases there was somet...

Swartz, H., 1971: Tobacco smoke: a noxious air pollutant. A review (and comment). I of II. Review of Allergy 25(4): 397-405