Thermal stability of benzorods: Molecular-dynamics simulations

2005-12-01
Malcıoğlu, Osman Barış
Show full item record
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
275
views
0
downloads
Thermal stability of benzorods 2C6-20C6, which are obtained by stacking n (n=2-20) dehydrogenated benzene, have been investigated by molecular-dynamics simulations. It has been found that these structures assume a geometrical form depending on the number of dehydrogenated benzene layers, and they are stable under heat treatment up to elevated temperatures with a dependence on length.
Physical and Theoretical Chemistry, Spectroscopy, Materials Chemistry, Computer Graphics and Computer-Aided Design
https://hdl.handle.net/11511/39808
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
Department of Physics, Article

Suggestions

STRUCTURAL STABILITY AND ENERGETICS OF AS, SB AND BI MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION
Katırcıoğlu, Şenay (Elsevier BV, 1991-08-09)
The structural stability and energetics of As, Sb and Bi microclusters having 3-7 atoms have been investigated by using a recently developed empirical many-body potential energy function (PEF), which comprises two- and three-body atomic interactions. The PEF satisfies both bulk cohesive energy per atom and bulk structural stability exactly. It has been found that the most stable structures of As3, Sb3 and Sb4 microclusters are in linear form with D-infinity-h symmetry, Bi7 is in hexagonal pyramid form with ...
Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures
Marinetti, F.; Coccia, E.; Bodo, E.; Gianturco, F. A.; Yurtsever, E.; Yurtsever, M.; Yıldırım, Erol (Springer Science and Business Media LLC, 2007-07-01)
Ab initio potentials are computed for alkali metal cationic partners interacting with He-4 and an overall many-body potential is constructed for each of the ionic dopants in helium clusters. The structures are then obtained via a genetic algorithm approach and results compared with Basin-Hopping Monte Carlo simulations. The classical arrangements are analyzed and quantum effects discussed in comparison with what has been found with Diffusion Monte Carlo calculations. Further corrections to the classical pic...
Theoretical investigation of quercetin and its radical isomers
Erkoc, E; Erkoc, F; Keskin, N (Elsevier BV, 2003-08-01)
The structural and electronic properties of quercetin and its five radical isomers have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties of the systems considered have been calculated by semi-empirical self-consistend-field molecular orbital theory at the level AM1 within UHF formalism in their ground state. Conclusions have been drawn by comparing with experimental results.
Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations
Coccia, E.; Bodo, E.; Marinetti, F.; Gianturco, F. A.; Yıldırım, Erol; Yurtsever, M.; Yurtsever, E. (AIP Publishing, 2007-03-28)
Variational Monte Carlo and diffusion Monte Carlo calculations have been carried out for cations such as Li(+), Na(+), and K(+) as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modeled through a sum-of-potential picture that disregards higher order effects beyond atom-atom and atom-ion contributions. The latter were obtained from highly correlated ab initio calculations over a broad range of interatomic distances. This study focuses on ...
STRUCTURAL STABILITY AND ENERGETICS OF SI4 ISOMERS - TOTAL ELECTRONIC-ENERGY CALCULATION
Katırcıoğlu, Şenay (Elsevier BV, 1991-09-20)
The structural stability and energetics of Si4 isomers have been investigated by using an empirical tight-binding (ETB) method. It has been found that the most stable Si4 microcluster is an exact tetrahedron with T(d) symmetry.
Citation Formats
O. B. Malcıoğlu, “Thermal stability of benzorods: Molecular-dynamics simulations,” JOURNAL OF MOLECULAR GRAPHICS & MODELLING, pp. 213–218, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/39808.
METU IIS - Integrated Information Service open@metu.edu.tr