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

Date

2004-07-05

Author

Katırcıoğlu, Şenay

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

139
views

0
downloads

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.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/48473

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.05.001

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Electronic properties of carbon nanotoroidal structures Yazgan, E; Tasci, E; Malcıoğlu, Osman Barış; Erkoc, S (Elsevier BV, 2004-07-26) Electronic properties of five carbon nanotori (C-170, C-250, C-360, C-520, and C-750) have been investigated by performing Extended-Huckel type calculations. Carbon nanotori considered is of Fonseca type having five-fold symmetry. It has been found that highest occupied molecular orbital-lowest occupied molecular orbital gaps of nanotori considered are very small, thus they may contain mobile electrons; pentagons and heptagons in the knee-regions act as an electron trap; and all the nanotori have a DOS dist...
Quantum chemical treatment of nitroguanidine and its mono ionic forms

Türker, Burhan Lemi (Elsevier BV, 2004-07-26)

Nitroguanidine and its mono ionic forms have been subjected to AM1 (UHF) type semiempirical as well as 6-31G** (UHF) type ab initio molecular orbital calculations. The stability order has been found to be anion > neutral > cation. The calculations have revealed that contrary to some other explosive chemicals, the charge development are accompanied by only moderate changes in bond lengths and bond angles in the case of nitroguanidine.
Theoretical investigations of the equol molecule: semi-empirical and density functional theory calculations Erkoc, F; Yilmazer, M; Erkoç, Şakir (Elsevier BV, 2005-01-14) The structural and electronic properties of the equol molecule, an estrogenic isoflavone. have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital and density functional theory calculations. The geometry of the system has been optimized at the level of AMI method and the electronic properties have been calculated at the level of B3LYP functional.
Quantum chemical investigation of thalidomide molecule Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-04-14) The structural and electronic properties of the thalidomide molecule have been investigated theoretically by performing semi-empirical molecular orbital (AM1) and density functional theory calculations. The geometry of the molecule has been optimized by AM1 method and the electronic properties of the molecule have been calculated by density functional theory in its ground state.
Theoretical investigation of melatonin and its hydroxy isomers Erkoc, A; Erkoc, F; Keskin, N (Elsevier BV, 2002-07-05) The structural and electronic properties of melatonin and its six hydroxy isomers have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems has been optimized considering the semi-empirical molecular orbital theory at the level of AM I, and the electronic properties of the systems have been calculated by ab initio RHF including full MP2 correlation correction in their ground state. Conclusions were drawn by comparing wi...

Citation Formats

Ş. Katırcıoğlu, “Electronic structure of Ge-5, Ge-17, Ge-5-O, and Ge-5-SiO2 nanoparticles,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 83–89, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/48473.