scholarly journals Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mgn0, ± 1, n = 1–7

2016 ◽  
Vol 120 (24) ◽  
pp. 13275-13286 ◽  
Author(s):  
Kaining Duanmu ◽  
Orlando Roberto-Neto ◽  
Francisco B. C. Machado ◽  
Jared A. Hansen ◽  
Jun Shen ◽  
...  
Keyword(s):  
Metal Clusters ◽  
Binding Energies ◽  
Ionization Potentials ◽  
Electron Affinities

Computational Study of CO Reactivity with Nb3X Heteronuclear Clusters

2008 ◽  
Vol 61 (11) ◽  
pp. 854 ◽  
Author(s):  
Matthew A. Addicoat ◽  
Gregory F. Metha
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Binding Energies ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Heteronuclear Clusters ◽  
Equilibrium Structures

Density functional calculations were performed to determine the equilibrium structures, ionization potentials, and electron affinities of Nb3X clusters (X = Na, Al, Sc, Sr, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd). Pseudo-tetrahedral geometries were preferred for all Nb3X clusters except Nb3Cd. The equilibrium structures and binding energies of the associatively and dissociatively bound products of the Nb3X + CO reaction were calculated at the same level of theory. All clusters were found to thermodynamically dissociate CO. Only Nb3Al and Nb3Cd reduced the enthalpy of dissociation relative to Nb4, whereas all other heteroatoms increased it.

scholarly journals Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods

2016 ◽  
Vol 13 (1) ◽  
pp. 389-391 ◽  
Author(s):  
O. Dolgounitcheva ◽  
Manuel Díaz-Tinoco ◽  
V. G. Zakrzewski ◽  
Ryan M. Richard ◽  
Noa Marom ◽  
...  
Keyword(s):  
Ionization Potentials ◽  
Electron Affinities ◽  
Electron Propagator ◽  
Acceptor Molecules
Sign in / Sign up

Export Citation Format

Share Document