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
PublisherAmerican Institute of Physics Inc.
Volume1702
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

Other

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

Fingerprint

composite materials
chemical properties
sandwich structures
vanadium
physical properties
benzene
magnetic properties
aluminum
filters
optical properties
orbitals
augmentation
symmetry
electronics
atoms

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 International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 (Vol. 1702). [090031] American Institute of Physics Inc.. https://doi.org/10.1063/1.4938839

Interplay between experiments and calculations for organometallic clusters and caged clusters. / Nakajima, Atsushi.

International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. Vol. 1702 American Institute of Physics Inc., 2015. 090031.

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

Nakajima, A 2015, Interplay between experiments and calculations for organometallic clusters and caged clusters. in International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. vol. 1702, 090031, American Institute of Physics Inc., International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015, Athens, Greece, 15/3/20. https://doi.org/10.1063/1.4938839
Nakajima A. Interplay between experiments and calculations for organometallic clusters and caged clusters. In International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. Vol. 1702. American Institute of Physics Inc. 2015. 090031 https://doi.org/10.1063/1.4938839
Nakajima, Atsushi. / Interplay between experiments and calculations for organometallic clusters and caged clusters. International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. Vol. 1702 American Institute of Physics Inc., 2015.
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