Density-functional calculations of the structures, binding energies, and magnetic moments of Fe clusters with 2 to 17 atoms

2001 ◽  
Vol 63 (20) ◽  
Author(s):  
O. Diéguez ◽  
M. M. G. Alemany ◽  
C. Rey ◽  
Pablo Ordejón ◽  
L. J. Gallego
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Magnetic Moments ◽  
Binding Energies

Theoretical Study of Geometries, Stabilities, and Electronic Properties of Cationic (FeS)n+ (n = 1–5) Clusters

2016 ◽  
Vol 71 (1) ◽  
pp. 45-51 ◽  
Author(s):  
A. Li-Ta ◽  
Zhang Yu ◽  
Bai Jian-Ping ◽  
Zhang Shuai ◽  
Li Gen-Quan ◽  
...  
Keyword(s):  
Density Functional ◽  
Global Minimum ◽  
Magnetic Moments ◽  
Three Dimensional ◽  
Binding Energies ◽  
Functional Theory ◽  
Ground State Structures ◽  
Homo Lumo ◽  
Geometric Optimisation ◽  
Theoretical Results

AbstractWe have performed unbiased searches for the global minimum structures of (FeS)n+ (n=1–5) clusters using the CALYPSO method combined with density functional theory geometric optimisation. A large number of low-lying isomers are optimised at the B3PW91/6-311+G* theory level. Accurate ab initio calculations and harmonic vibrational analyses are undertaken to ensure that the optimised geometries are true minimum. They show that the most stable structures begin to exhibit three-dimensional (3D) configurations at n=3. The relative stabilities of (FeS)n+ clusters for the ground-state structures are analysed on the basis of binding energies and HOMO-LUMO gaps. The theoretical results indicate that the binding energies of (FeS)n+ tend to increase with cluster size. The maxima of HOMO-LUMO gaps (3.88 eV) for the most stable configurations appear at (FeS)+. Moreover, we have found that the (FeS)2+ cluster possesses the lowest local magnetic moments compared to the other species. The origin of this magnetic phenomenon is also analysed in detail.

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.

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