The electronic structure of GanPm(n+m = 5, 17, 29, 35), Ga13P4 (in SiO2) and Ga13P4 (in sodalite) clusters

Date

2004-12-31

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

220
views

0
downloads

The electronic structure of optimized GanPm(n+m=5, 17, 29, 35) isomers and Ga13P4 cluster in SiO2 matrix and sodalite cage has been studied by Hartree-Fock theory to find out the effect of cluster size and Ga-O bonds on the optical energy gap between LUMO and HOMO. It was found that the optical energy gap of Gal? clusters can be regulated by both the cluster size and the Ga-O interface satisfied by either SiO2 matrix or sodalite cage. The energy gap between LUMO and HOMO of Ga13P4 (in sodalite) cluster has been found to be closer to the visible light range than that of the Ga13P4 (in SiO2) cluster.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/48929

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.09.021

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

The ortho- to meta- isomerization of dicarba-closo-dodecaborane Türker, Burhan Lemi (Elsevier BV, 2003-08-01) By means of AMI(RHF) type semiempirical quantum chemical calculations, the conversion of ortho- dicarba-closododecaborane to its meta- isomer is throughly investigated by considering two intermediate structures previously proposed.
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...
Theoretical investigation of hydroxytyrosol and its radicals Erkoc, F; Keskin, N; Erkoç, Şakir (Elsevier BV, 2003-05-05) The structural and electronic properties of hydroxytyrosol, its three radical isomers, and its three analogues hydroxytyrosol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
The positional effect of dodecagonal holes on C-56 structure Türker, Burhan Lemi (Elsevier BV, 2004-05-14) Some C-56 isomers obtained theoretically from C-60 structure by deleting two C-2 units and bonds adjacent to those have been subjected to AM1 (UHF) type semiempirical quantum chemical calculations. Positional effects of dodecagonal (cyclododecahexaene rings) holes on the stabilities are discussed in the case of neutral as well as monovalent cationic form of these species which are all stable but endothermic in nature.
The strong dimer of Ge-60, Ge-116 Türker, Burhan Lemi (Elsevier BV, 2004-03-01) The strong dimer of Ge-60, Ge-116, is considered for MNDOd and AM1 type semiempirical quantum chemical calculations within the limitations of restricted Hartree-Fock formalism. Both methods predict this, yet non-existent, structure to be stable but highly endothermic. Some geometrical and quantum chemical data are presented.

Citation Formats

Ş. Katırcıoğlu, “The electronic structure of GanPm(n+m = 5, 17, 29, 35), Ga13P4 (in SiO2) and Ga13P4 (in sodalite) clusters,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 67–73, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/48929.