Electronic structure of Ge-5, Ge-17, Ge-5-O, and Ge-5-SiO2 nanoparticles

Katircioglu, ŞENAY

doi:10.1016/j.theochem.2004.05.001

Electronic structure of Ge-5, Ge-17, Ge-5-O, and Ge-5-SiO2 nanoparticles

Atıf İçin Kopyala

Katircioglu S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.680, ss.83-89, 2004 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 680
Basım Tarihi: 2004
Doi Numarası: 10.1016/j.theochem.2004.05.001
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.83-89
Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

Electronic structure of optimized Ge-5, Ge-17, Ge-5 - O and Ge-5 embedded in SiO2. nanoparticles have been studied by density functional theory to find out the effect of cluster size and Ge-O bond(s) on the optical energy gap between LUMO and HOMO. It was found that the optical energy gap depends on both cluster size and the number of Ge-O bonds nonlinearly. The optical energy gap was found to be in visible light range when the Ge-5 nanoparticle has been embedded in SiO2 matrix. (C) 2004 Elsevier B.V. All rights reserved.