Structural and electronic properties of AlP doped Huckel type cyclacene with four benzenoid rings

Date

2003-11-01

Author

Erkoc, S
Malcıoğlu, Osman Barış

Metadata

Show full item record

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

Item Usage Stats

188
views

0
downloads

Cyclacene of the Huckel type having four benzenoid rings have been subjected to centric perturbations along both peripheral circuits such that Al and P atoms are alternatingly located. The present structure of perturbed cyclacene let two types of isomeric compounds to arise such that in one case the peri-positions and fusion-points occupied by Al and P atoms, respectively and in the other case reversal of occupation of locations occur. For these structures, AM1-RHF type semi-empirical calculations have been carried out and the systems are analyzed from various energetic points of view.

Subject Keywords

Mathematical Physics, Computational Theory and Mathematics, General Physics and Astronomy, Statistical and Nonlinear Physics, Computer Science Applications

URI

https://hdl.handle.net/11511/48063

Journal

INTERNATIONAL JOURNAL OF MODERN PHYSICS C

DOI

https://doi.org/10.1142/s0129183103005339

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Structural and electronic properties of dipropyl sulfide: A theoretical investigation Calisir, Emine Deniz; Erkoç, Şakir (World Scientific Pub Co Pte Lt, 2006-08-01) The structural, vibrational, electronic and QSAR properties of the dipropyl sulfide (DPS) molecule in gas phase have been investigated theoretically by performing semi-empirical molecular orbital (AM1 and PM3), ab initio (RHF) and density functional theory calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. It has been found that DPS molecule kinetically ma...
Structural and electronic properties of (CnLi)(+) cluster ions Yazgan, E; Erkoc, A (World Scientific Pub Co Pte Lt, 2005-02-01) The structural and electronic properties of (CnLi)(+) cluster ions with n = 1-6 and n = 20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.
Structural and electronic properties of the DPPC molecule Erkoç, Şakir; Korkmaz, Filiz (World Scientific Pub Co Pte Lt, 2006-07-01) The structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.
Structural features and energetics of ZnkCdl microclusters Amirouche, Lynda; Erkoç, Şakir (World Scientific Pub Co Pte Lt, 2003-09-01) An empirical many-body potential energy function has been developed to investigate the structural features and energetics of ZnkCdl (k + 1 = 3, 4) microclusters. The most stable structures were found to be triangular for the three-atom clusters and tetrahedral for the four-atom clusters. The present results are in good agreement with available literature values.
Structural properties of copper nanoparticles: Modified diffusion Monte Carlo simulations Dugan, Nazim; Erkoç, Şakir (World Scientific Pub Co Pte Lt, 2006-08-01) Brief information about nanoparticles and size dependency of their properties is given. Structural properties of copper nanoparticles, Cu-n (n = 50, 100, 150) have been investigated by a modified version of diffusion Monte Carlo method, using an empirical pair potential developed and parameterized for copper. Radial distribution of atoms and the coordination numbers are investigated by the optimum geometries obtained. It has been found that stable structures of copper nanoparticles considered have compact s...

Citation Formats

S. Erkoc and O. B. Malcıoğlu, “Structural and electronic properties of AlP doped Huckel type cyclacene with four benzenoid rings,” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 1183–1189, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/48063.