Electronic states of Mn2+ in ZnS: Mn nanoparticle examined by EPR measurements and molecular orbital calculation

Sanshiro Nagare, Tetsuhiko Isobe, Mamoru Senna

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

Abstract

The discrete variational Xα method was introduced to elucidate the possible factors of luminescence enhancement of ZnS:Mn modified by poly acrylic acid. The effective charge calculation of Mn indicated that the ionicity of Mn and its first neighbors increase when Mn atom is located at the surface site rather than in the bulk, in accordance with the signals observed from EPR measurements. The bond order between Mn and S increased by the stronger exchange interaction when Mn was oxidized by coordination of carboxyl group rather than by adsorption of OH or a SH group. The bond order between Mn and O is higher for the same situation, which may attribute to the energy transfer from poly acrylic acid to ZnS:Mn. As a consequence, the symmetry of the d orbital decreased, judging from the contour maps of the molecular orbital. This relaxed the forbidden d-d transition of Mn2+ and resulted in the enhanced photo luminescence.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsR.K. Singh, H. Hofmann, M. Senna, R. Partch, M. Muhammed
Pages99-104
Number of pages6
Volume704
Publication statusPublished - 2002
Externally publishedYes
EventNanoparticulate Materials - Boston, MA, United States
Duration: 2001 Nov 262001 Nov 29

Other

OtherNanoparticulate Materials
CountryUnited States
CityBoston, MA
Period01/11/2601/11/29

Fingerprint

carbopol 940
Orbital calculations
Electronic states
Molecular orbitals
Acrylics
Paramagnetic resonance
Nanoparticles
Acids
Exchange interactions
Energy transfer
Luminescence
Photoluminescence
Adsorption
Atoms

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Nagare, S., Isobe, T., & Senna, M. (2002). Electronic states of Mn2+ in ZnS: Mn nanoparticle examined by EPR measurements and molecular orbital calculation. In R. K. Singh, H. Hofmann, M. Senna, R. Partch, & M. Muhammed (Eds.), Materials Research Society Symposium - Proceedings (Vol. 704, pp. 99-104)

Electronic states of Mn2+ in ZnS : Mn nanoparticle examined by EPR measurements and molecular orbital calculation. / Nagare, Sanshiro; Isobe, Tetsuhiko; Senna, Mamoru.

Materials Research Society Symposium - Proceedings. ed. / R.K. Singh; H. Hofmann; M. Senna; R. Partch; M. Muhammed. Vol. 704 2002. p. 99-104.

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

Nagare, S, Isobe, T & Senna, M 2002, Electronic states of Mn2+ in ZnS: Mn nanoparticle examined by EPR measurements and molecular orbital calculation. in RK Singh, H Hofmann, M Senna, R Partch & M Muhammed (eds), Materials Research Society Symposium - Proceedings. vol. 704, pp. 99-104, Nanoparticulate Materials, Boston, MA, United States, 01/11/26.
Nagare S, Isobe T, Senna M. Electronic states of Mn2+ in ZnS: Mn nanoparticle examined by EPR measurements and molecular orbital calculation. In Singh RK, Hofmann H, Senna M, Partch R, Muhammed M, editors, Materials Research Society Symposium - Proceedings. Vol. 704. 2002. p. 99-104
Nagare, Sanshiro ; Isobe, Tetsuhiko ; Senna, Mamoru. / Electronic states of Mn2+ in ZnS : Mn nanoparticle examined by EPR measurements and molecular orbital calculation. Materials Research Society Symposium - Proceedings. editor / R.K. Singh ; H. Hofmann ; M. Senna ; R. Partch ; M. Muhammed. Vol. 704 2002. pp. 99-104
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