Chemistry Reference
In-Depth Information
11
Exploring the Borderland
between Physics and
Chemistry: Theoretical
Methods in the Study
of Atomic Clusters
Yamil Simón-Manso,* Carlos A. González,*
and Patricio Fuentealba
CONTENTS
11.1. Introduction................................................................................................... 372
11.2. Clusters:.Between.Atoms.and.Bulk............................................................... 373
11.3. Optimization.Methods.Applied.to.Cluster.Studies:.Finding.the.Most.
Stable.Isomers............................................................................................... 376
11.3.1. Genetic.Algorithm............................................................................. 377
11.3.2. Simulated.Annealing......................................................................... 379
11.3.3. Big.Bang.Method.............................................................................. 380
11.4. Analysis.of.the.Chemical.Bonding.and.Reactivity.of.Atomic.Clusters........ 382
11.5. Unique.Physical.Properties.of.Clusters.and.Their.Relation.to.the.
Corresponding.Surface.and.Bulk.Properties................................................. 386
Acknowledgment.................................................................................................... 392
References.............................................................................................................. 392
Experimental.and.theoretical.studies.of.atomic.clusters.have.not.only.proven.to.be.a.
challenging.research.theme,.but.have.also.proven.to.be.of.great.practical.importance.
in.developing.new.technologies.[1,.and.references.therein]..The.physical.and.chemi-
cal.properties.of.atomic.clusters.lie.between.the.properties.of.molecular.systems.and.
solids.and.are.often.unique..This.chapter.describes.a.number.of.theoretical.method-
ologies.currently.applied.to.study.small.atomic.clusters..Several.current.methods.for.
optimizing.cluster.geometries,.such.as.genetic.algorithm,.simulated.annealing,.and.
*
.
Contribution.of.the.National.Institute.of.Standards.and.Technology.
371
Search WWH ::
Custom Search