Electronic structure and energetics of transition metal surfaces and clusters from a new spd tight-binding method

1999 ◽  
Vol 433-435 ◽  
pp. 751-755 ◽  
Author(s):  
C Barreteau ◽  
D Spanjaard ◽  
M.C Desjonquères
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Surfaces ◽  
Tight Binding ◽  
Tight Binding Method ◽  
Transition Metal Surfaces

Electronic Structure of Ru2 Si3

1991 ◽  
Vol 234 ◽  
Author(s):  
P. Pecheur ◽  
G. Toussaint
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
Electron Concentration ◽  
Valence Electron ◽  
Tight Binding ◽  
Transition Metal Atom ◽  
Valence Electron Concentration ◽  
Tight Binding Method ◽  
The Stability

ABSTRACTThe electronic structure of Ru2Si3 has been calculated with the empirical tight binding method and the recursion procedure. The calculation strongly indicates that there exists a gap in the structure, which makes Ru2Si3 semiconducting, as found experimentally and explains the stability of the chimney-ladder phases for a valence electron concentration per transition metal atom smaller than 14.

scholarly journals Robustness of surface activity electronic structure-based descriptors of transition metals

2018 ◽  
Vol 20 (31) ◽  
pp. 20548-20554 ◽  
Author(s):  
Lorena Vega ◽  
Biel Martínez ◽  
Francesc Viñes ◽  
Francesc Illas
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Transition Metals ◽  
Coordination Number ◽  
Surface Activity ◽  
Metal Surfaces ◽  
Surface States ◽  
Density Functionals ◽  
Direct Relation ◽  
Transition Metal Surfaces

The d-band centre comes back from the dead being the most consistent of the main electronic descriptors, due to its excellent transferability between five density functionals. The robustness previously observed for bulk is here evaluated for transition metal surfaces and if large surface states are not involved, a direct relation with the coordination number is disclosed.

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