Small Carbon Clusters Doped with Early Transition Metals:  A Theoretical Study of ScCn, ScCn+, and ScCn-(n= 1−8) Open-Chain Clusters

2005 ◽  
Vol 109 (38) ◽  
pp. 8594-8603 ◽  
Author(s):  
Pilar Redondo ◽  
Carmen Barrientos ◽  
Antonio Largo
Keyword(s):  
Transition Metals ◽  
Theoretical Study ◽  
Carbon Clusters ◽  
Open Chain ◽  
Early Transition

Theoretical study of acetylide complexes of early transition metals †

1997 ◽  
pp. 3841-3844 ◽  
Author(s):  
Filippo De Angelis ◽  
Nazzareno Re ◽  
Marzio Rosi ◽  
Antonio Sgamellotti ◽  
Carlo Floriani
Keyword(s):  
Transition Metals ◽  
Theoretical Study ◽  
Early Transition

scholarly journals Theoretical study of metal/silica interfaces: Ti, Fe, Cr and Ni on β-cristobalite

2020 ◽  
Vol 22 (37) ◽  
pp. 21453-21462
Author(s):  
Jacopo Baima ◽  
Ha-Linh Thi Le ◽  
Jacek Goniakowski ◽  
Claudine Noguera ◽  
Alexey Koltsov ◽  
...  
Keyword(s):  
Transition Metals ◽  
Surface Reconstruction ◽  
Theoretical Study ◽  
Silica Surface ◽  
Transition Elements ◽  
Strong Adhesion ◽  
Early Transition

In contrast with late or post-transition metals, early transition elements lift the silica surface reconstruction and promote strong adhesion at the metal/silica interface.

scholarly journals Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

2011 ◽  
Vol 2011 ◽  
pp. 1-8
Author(s):  
J. M. Morbec ◽  
R. H. Miwa
Keyword(s):  
Silicon Carbide ◽  
Theoretical Study ◽  
Binding Energies ◽  
Carbon Clusters ◽  
Sic Nanowires ◽  
Nanowire Surface ◽  
Nanowires Growth ◽  
Carbon Coated ◽  
Favorable Configuration ◽  
Small Clusters

Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide (SiC) nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100] and [111] directions. The formation energies of these clusters were calculated as a function of the carbon concentration. We verified that the energetic stability of the carbon defects in SiC nanowires depends strongly on the composition of the nanowire surface: the energetically most favorable configuration in carbon-coated [100] SiC nanowire is not expected to occur in silicon-coated [100] SiC nanowire. The binding energies of some aggregates were also obtained, and they indicate that the formation of carbon clusters in SiC nanowires is energetically favored.

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