scholarly journals BFW:  A Density Functional for Transition Metal Clusters

2007 ◽  
Vol 111 (13) ◽  
pp. 2625-2628 ◽  
Author(s):  
Matthew A. Addicoat ◽  
Mark A. Buntine ◽  
Gregory F. Metha ◽  
Andrew T. B. Gilbert ◽  
Peter M. W. Gill
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Metal Clusters ◽  
Transition Metal Clusters

CO adsorption on transition metal clusters: Trends from density functional theory

2008 ◽  
Vol 602 (10) ◽  
pp. 1858-1862 ◽  
Author(s):  
Constantinos D. Zeinalipour-Yazdi ◽  
Andrew L. Cooksy ◽  
Angelos M. Efstathiou
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Metal Clusters ◽  
Co Adsorption ◽  
Transition Metal Clusters ◽  
Functional Theory

SPIN-POLARIZED DENSITY FUNCTIONAL STUDY ON HETEROFULLERENE AND METALLOFULLERENE CLUSTERS

2009 ◽  
Vol 23 (26) ◽  
pp. 5119-5130 ◽  
Author(s):  
RANBER SINGH ◽  
SATYA PRAKASH
Keyword(s):  
Transition Metal ◽  
Magnetic Moment ◽  
Density Functional ◽  
Metal Clusters ◽  
Functional Study ◽  
Fullerene Cage ◽  
Transition Metal Clusters ◽  
Half Metallic ◽  
Energy Calculations ◽  
Spin Polarized

The fullerene cage clusters C 60 and C 70 become magnetic and half metallic when doped with B and N atoms. The five-atom transition metal clusters of Mn , Fe , Co , and Ni encapsulated inside fullerene cages have higher magnetic moment, while that of Cr become nonmagnetic as compared to corresponding isolated clusters. These clusters encapsulated inside fullerene cages get distorted. The distortion in a cluster inside C 70 is larger as compared to that inside C 60, C 59 B , and C 59 N cages. These clusters also distort the hexagons and pentagons of fullerene cages. The fullerene cages expand but retain their shapes. The energy calculations show that Mn and Cr clusters encapsulated inside C 60 and C 59 N are stable.

Impurity Atoms on Small Transition Metal Clusters. Insights from Density Functional Model Studies

2011 ◽  
Vol 54 (5-7) ◽  
pp. 363-377 ◽  
Author(s):  
Notker Rösch ◽  
Galina P. Petrova ◽  
Petko St. Petkov ◽  
Alexander Genest ◽  
Sven Krüger ◽  
...  
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Metal Clusters ◽  
Functional Model ◽  
Transition Metal Clusters ◽  
Model Studies ◽  
Impurity Atoms
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