A theoretical study on certain C-58 species

Date

2001-08-27

Author

Türker, Burhan Lemi

Metadata

Show full item record

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

Item Usage Stats

123
views

0
downloads

Various electronic states of C-58 structure which is theoretically obtained from C-60 molecule by removing a C-2 unit and deleting a C-C bond shared by two adjacent hexagons have been considered for AM1 (UHF) type semiempirical molecular orbital calculations.

Subject Keywords

C-58, Carbon vesicles, C-60, Fullerenes, AM1 calculations

URI

https://hdl.handle.net/11511/62324

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(01)00573-5

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

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.
A theoretical study on the strong codimer of C-60 and Si-60, C58Si58 Türker, Burhan Lemi (2001-07-09) The strong codimer Of C-60 and Si-60 that is C58Si58 is considered for AM1 type semiempirical molecular orbital treatment at the, restricted Hartree-Fock level. The results reveal that C58Si58 structure should be highly endothermic but a stable molecule. The structure is expected to have some nonlinear properties.
A density functional theory study of C-H bond activation of methane on a bridge site of M-O-M-ZSM-5 Clusters (M = Au, Ag, Fe and Cu) Kurnaz, Emine; Fellah, Mehmet Ferdi; Önal, Işık (2011-02-01) C-H bond activation of methane on a bridge site M-O-M- of ZSM-5 (M = Au, Ag, Fe and Cu) clusters has been performed by means of Density Functional Theory (DFT) calculations with the utilization of [Si6Al2O9H14(M-O-M](2+) (where M = Au, Ag, Fe and Cu) cluster models representing ZSM-5 surfaces. According to the activation barrier data based on TS calculations. The following activity order of clusters with respect to their activation barriers could be classified: Ag approximate to Au > Cu Fe for Metal-O-Metal...
A comparative study of the electronic properties of aluminum nitride compounds Mohammad, Rezek; Katırcıoğlu, Şenay (2016-01-01) Electronic properties of aluminum nitride in wurtzite, zinc-blende, and rock-salt phases are investigated by a full potential-linearized augmented plane waves method based on density functional theory within standard local density approximation and its four improved versions. Local density approximation corrected by the generalized gradient functional of Perdew-Wang-Engel-Vosko is found to be more successful than the other generalized gradient functional approximations considered in this work for providing ...
A bucky onion from C-20 and C-60 - an AM1 treatment Türker, Burhan Lemi (2001-07-09) A bucky onion-like composite system of C-20 in C-60 Structure was subjected to semiempirical quantum chemical treatment at the level of AMI-REF type calculations. The composite system was found to be a highly endothermic but stable structure. Strong 'through-space' type interaction between C-20 and C-60 shells should exist resulting a dipole moment originating from C-60 shell to C-20 shell. Thus, the composite system should have anisotropic polarizability. (C) 2001 Elsevier Science BN. All rights reserved.

Citation Formats

B. L. Türker, “A theoretical study on certain C-58 species,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 99–102, 2001, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62324.