Density-functional calculations of the structures, binding energies, and spin multiplicities of Fe–C clusters

2003 ◽  
Vol 119 (21) ◽  
pp. 11130-11134 ◽  
Author(s):  
E. G. Noya ◽  
R. C. Longo ◽  
L. J. Gallego
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Binding Energies

Density functional calculations of the strain effects on binding energies and adatom diffusion on (0001) GaN surfaces

2009 ◽  
Vol 158 (1-3) ◽  
pp. 13-18 ◽  
Author(s):  
J.R. Grandusky ◽  
V. Jindal ◽  
J.E. Raynolds ◽  
S. Guha ◽  
F. Shahedipour-Sandvik
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Binding Energies ◽  
Strain Effects ◽  
Adatom Diffusion

scholarly journals Binding energies in benzene dimers: Nonlocal density functional calculations

2006 ◽  
Vol 124 (16) ◽  
pp. 164105 ◽  
Author(s):  
Aaron Puzder ◽  
Maxime Dion ◽  
David C. Langreth
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Binding Energies

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 Importance of self-interaction-error removal in density functional calculations on water cluster anions

2020 ◽  
Vol 22 (7) ◽  
pp. 3789-3799 ◽  
Author(s):  
Jorge Vargas ◽  
Peter Ufondu ◽  
Tunna Baruah ◽  
Yoh Yamamoto ◽  
Koblar A. Jackson ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Water Cluster ◽  
Density Functional ◽  
Binding Energies ◽  
Cluster Anions ◽  
Orbital Energies ◽  
Error Removal ◽  
Electron Binding Energies ◽  
Electron Binding

Removing self-interaction errors in density functional approximations results in significantly improved vertical detachment energies of water anions and is essential for obtaining orbital energies consistent with electron binding energies.

Sign in / Sign up

Export Citation Format

Share Document