Chemistry Reference
In-Depth Information
9
Density Functional
Calculations of Metal
Clusters: Structure,
Dynamics, and Reactivity
Dennis R. Salahub, Patrizia Calaminici,
Gabriel U. Gamboa, Andreas M. Köster,
and J. Manuel Vásquez
CONTENTS
9.1.
Introduction................................................................................................... 268
9.2.
Methodology................................................................................................. 269
9.2.1.
Basic.DFT.......................................................................................... 269
9.2.2.
X
α
.Scattered-Wave.Method.............................................................. 271
9.2.3.
LCGTO-X
α
:.Bringing.(Gaussian).Quantum.Chemistry.into.
DFT—Now.Geometries.Can.Be.Optimized..................................... 272
9.2.4.
History.of.deMon.............................................................................. 274
9.2.5.
deMon2k............................................................................................ 276
9.2.5.1.
Auxiliary.Density.Functional.Theory................................ 277
9.2.5.2.
Auxiliary.Density.Perturbation.Theory............................. 279
9.2.5.3.
Structure.Optimization.and.Transition.State.Search.......... 282
9.2.5.4.
Born-Oppenheimer.Molecular.Dynamics.......................... 288
9.3.
Geometry.Optimization................................................................................ 294
9.3.1.
Free.Metal.Clusters.(V
3
,.Cu,.Ni)....................................................... 294
9.3.2.
Metal.Cluster.Oxides.(V
3
O,.Nb
3
O)................................................... 306
9.4.
Vibrational.Analysis...................................................................................... 310
9.4.1.
V
3
....................................................................................................... 310
9.4.2.
Nb
3
O.................................................................................................. 312
9.5.
Polarizabilities.(Li,.Na,.Cu,.Fe,.Ni).............................................................. 313
9.5.1.
Simple.Metal.Systems.(Li,.Na,.Cu)................................................... 313
9.5.2.
Transition.Metal.Systems.(Fe,.Ni).................................................... 316
9.5.3.
Temperature.Dependence.of.Sodium.Cluster.Polarizabilities.......... 319
267
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