Quasiparticle energy spectra of alkali-metal clusters: All-electron first-principles calculations

2008 ◽  
Vol 129 (10) ◽  
pp. 104104 ◽  
Author(s):  
Yoshifumi Noguchi ◽  
Soh Ishii ◽  
Kaoru Ohno ◽  
Taizo Sasaki
Keyword(s):  
Alkali Metal ◽  
First Principles ◽  
Metal Clusters ◽  
Energy Spectra ◽  
First Principles Calculations ◽  
Quasiparticle Energy ◽  
Alkali Metal Clusters

scholarly journals Double ionization energy spectra of small alkali-metal clusters

2004 ◽  
Vol 5 (5-6) ◽  
pp. 663-665 ◽  
Author(s):  
Yoshifumi Noguchi ◽  
Soh Ishii ◽  
Yoshiyuki Kawazoe ◽  
Kaoru Ohno
Keyword(s):  
Alkali Metal ◽  
Ionization Energy ◽  
Metal Clusters ◽  
Double Ionization ◽  
Energy Spectra ◽  
Alkali Metal Clusters

Control of wavepacket dynamics in mixed alkali metal clusters by optimally shaped fs pulses

2001 ◽  
Vol 16 (1) ◽  
pp. 127-131 ◽  
Author(s):  
A. Bartelt ◽  
S. Minemoto ◽  
C. Lupulescu ◽  
Š. Vajda ◽  
L. Wöste
Keyword(s):  
Alkali Metal ◽  
Metal Clusters ◽  
Mixed Alkali ◽  
Wavepacket Dynamics ◽  
Alkali Metal Clusters

FIRST PRINCIPLES DENSITY FUNCTIONAL INVESTIGATION OF SUPPORTED TUNGSTEN CLUSTER (Wn; n = 1 TO 6) ON ANCHORED GRAPHITE (0001) SURFACE

2013 ◽  
Vol 02 (03n04) ◽  
pp. 1350015
Author(s):  
SONALI BARMAN ◽  
G. P. DAS ◽  
Y. KAWAZOE
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Metal Clusters ◽  
Theoretical Study ◽  
First Principles Calculations ◽  
Novel Technique ◽  
Defect Site ◽  
Positive Ions ◽  
Spin Polarized ◽  
Functional Investigation

Size-selected Wn clusters can be deposited firmly on a graphite (0001) surface using a novel technique, where the positive ions (of the same metal atom species) embedded on the graphite surface by ion implantation, act as anchors. The size selected metal clusters can then soft land on this anchored surface m [Hayakawa et al., 2009]. We have carried out a systematic theoretical study of the adsorption of Wn (n = 1-6) clusters on anchored graphite (0001) surface, using state-of-art spin-polarized density functional approach. In our first-principles calculations, the graphite (0001) surface has been suitably modeled as a slab separated by large vacuum layers. Wn clusters bond on clean graphite (0001) surface with a rather weak Van-der-Waals interaction. However, on the anchored graphite (0001) surface, the Wn clusters get absorbed at the defect site with a much larger adsorption energy. We report here the results of our first-principles investigation of this supported Wn cluster system, along with their reactivity trend as a function of the cluster size (n).

The symmetric group and the method of diatomics in molecules: an application to small lithium clusters

1973 ◽  
Vol 333 (1592) ◽  
pp. 69-87 ◽  
Keyword(s):  
Alkali Metal ◽  
Symmetric Group ◽  
Metal Clusters ◽  
Basis Functions ◽  
Basis Set ◽  
Irreducible Representations ◽  
Secular Equations ◽  
Alkali Metal Clusters ◽  
Lithium Clusters

A new ‘most economical’ algorithm for the construction of diatomics in molecules secular equations is described. The method does not require the basis functions to be written down explicitly, since overlap may be factored out of the equations entirely. The theory is presented in detail for the particular case of homogeneous alkali metal clusters. A knowledge of the irreducible representations of the symmetric group for the Jahn-Serber basis set is necessary. The irreducible representations are derived by a genealogical procedure. Some preliminary calculations are presented for the molecules Li 3 through Li 6 , Li + 3 and Li + 4 . The lithium clusters are found to be stable with respect to all possible dissociations, and the i.ps of Li 3 and Li 4 are in agreement with the trends for the species Na 3 , Na 4 , K 3 , K 4 , etc., whose i.ps have been measured experimentally.

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