scholarly journals H2Adsorption on 3d Transition Metal Clusters:  A Combined Infrared Spectroscopy and Density Functional Study

2008 ◽  
Vol 112 (6) ◽  
pp. 1139-1149 ◽  
Author(s):  
Ingmar Swart ◽  
Frank M. F. de Groot ◽  
Bert M. Weckhuysen ◽  
Philipp Gruene ◽  
Gerard Meijer ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Transition Metal ◽  
Density Functional ◽  
Metal Clusters ◽  
Functional Study ◽  
Transition Metal Clusters ◽  
Density Functional Study

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.

scholarly journals Transition metal adatoms on graphene: A systematic density functional study

Carbon ◽  
2015 ◽  
Vol 95 ◽  
pp. 525-534 ◽  
Author(s):  
Montserrat Manadé ◽  
Francesc Viñes ◽  
Francesc Illas
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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