Theoretical study of metal noble‐gas positive ions

1989 ◽  
Vol 91 (8) ◽  
pp. 4733-4737 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Harry Partridge ◽  
Stephen R. Langhoff
Keyword(s):  
Theoretical Study ◽  
Noble Gas ◽  
Positive Ions

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).

A theoretical study of the C2H, C2F and C2Cl radicals and their positive ions

1989 ◽  
Vol 138 (2-3) ◽  
pp. 291-301 ◽  
Author(s):  
A. Largo ◽  
C. Barrientos
Keyword(s):  
Theoretical Study ◽  
Positive Ions

Theoretical study of the bonding of the first-row transition-metal positive ions to ethylene. [Erratum to document cited in CA116(13):128993g]

1992 ◽  
Vol 96 (13) ◽  
pp. 5670-5670 ◽  
Author(s):  
M. Sodupe ◽  
Charles W. Bauschlicher ◽  
Stephen R. Langhoff ◽  
Harry Partridge
Keyword(s):  
Transition Metal ◽  
Theoretical Study ◽  
Positive Ions

Theoretical study of noble-gas containing metal halides

2008 ◽  
Vol 129 (24) ◽  
pp. 244310 ◽  
Author(s):  
Chun-Hao Mou ◽  
Henryk A. Witek
Keyword(s):  
Theoretical Study ◽  
Noble Gas ◽  
Metal Halides

Anomalies of the Energy of Positive Ions Extracted from High‐Frequency Ion Sources. A Theoretical Study

1968 ◽  
Vol 39 (12) ◽  
pp. 5723-5726 ◽  
Author(s):  
Pierre Benoit‐Cattin ◽  
Louis‐Christian Bernard
Keyword(s):  
High Frequency ◽  
Theoretical Study ◽  
Ion Sources ◽  
Positive Ions
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