Interplay between experiments and calculations for organometallic clusters and caged clusters

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Clusters consisting of 10-1000 atoms exhibit size-dependent electronic and geometric properties. In particular, composite clusters consisting of several elements and/or components provide a promising way for a bottom-up approach for designing functional advanced materials, because the functionality of the composite clusters can be optimized not only by the cluster size but also by their compositions. In the formation of composite clusters, their geometric symmetry and dimensionality are emphasized to control the physical and chemical properties, because selective and anisotropic enhancements for optical, chemical, and magnetic properties can be expected. Organometallic clusters and caged clusters are demonstrated as a representative example of designing the functionality of the composite clusters. Organometallic vanadium-benzene forms a one dimensional sandwich structure showing ferromagnetic behaviors and anomalously large HOMO-LUMO gap differences of two spin orbitals, which can be regarded as spin-filter components for cluster-based spintronic devices. Caged clusters of aluminum (Al) are well stabilized both geometrically and electronically at Al12X, behaving as a "superatom".

Original languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
EditorsZacharoula Kalogiratou, Theodore E. Simos, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735413498
DOIs
Publication statusPublished - 2015 Dec 31
EventInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 - Athens, Greece
Duration: 2015 Mar 202015 Mar 23

Publication series

NameAIP Conference Proceedings
Volume1702
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
CountryGreece
CityAthens
Period15/3/2015/3/23

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Keywords

  • Aluminum
  • Benzene
  • Caged Clusters
  • Density-functional theory
  • Organometallic Clusters
  • Spectroscopy
  • Superatom
  • Vanadium

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Nakajima, A. (2015). Interplay between experiments and calculations for organometallic clusters and caged clusters. In Z. Kalogiratou, T. E. Simos, T. Monovasilis, T. E. Simos, & T. E. Simos (Eds.), International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 [090031] (AIP Conference Proceedings; Vol. 1702). American Institute of Physics Inc.. https://doi.org/10.1063/1.4938839