A Special Issue on Physics and Chemistry of Nanoparticles

2009-04-01
Erkoç, Şakir

Suggestions

Molecular Dynamic Simulations of Pristine and Defective Graphene Nanoribbons Under Strain
Tuzun, Burcu; Erkoç, Şakir (American Scientific Publishers, 2013-02-01)
Structural properties of pristine and defective graphene nanoribbons have been investigated by stretching them under 5 percent and 10 percent uniaxial strain until the nanoribbons fracture. The stretching process have been carried out by performing molecular dynamics simulations at 1 K and 300 K to determine the temperature effect on the structure of the graphene nanoribbons. Results of the simulations indicated that the conformation of the initial graphene nanoribbon model, temperature, and stretching spee...
Molecular Mechanics and Molecular Dynamics Simulations of Carbon Based Nanogears
Tasci, Emre; Erkoç, Şakir (American Scientific Publishers, 2009-04-01)
A system containing two nanogears and two nanotubes acting as shafts is designed. Then, it is checked to see whether it is a stable one by means of the molecular mechanics simulation. After it was ensured that the system was suitable for consideration, molecular dynamics were applied but from the results it was observed that the selected potential was not appropriate by itself alone and reconsideration showed that improvements were to be made. This resulted in introduction of an additional potential and the...
An Alternative Interpretation for the Spectral Response of Self-Assembled Pseudoisocyanine J-Aggregates in Aqueous Solution
Gulen, Demet (American Scientific Publishers, 2009-04-01)
An alternative interpretation for the optical response of pseudoisocyanine J-aggregates is given on the basis of a recently suggested monomeric absorption spectrum exhibiting the seemingly universal spectral fingerprint of cyanines. Temperature-dependence of the generic J-aggregate absorption spectra reported in the literature is quantified by employing simulations obtained in the Frenkel exciton formalism augmented by diagonal energetic disorder and exciton-phonon coupling. It is concluded that the pseudoi...
Investigation of Metal and Non-Metal Doped Dimer and Trimer C-60 Fullerene Chains as Prospective Spin Cluster Qubits
Polad, S.; Erkoç, Şakir (American Scientific Publishers, 2011-04-01)
We have calculated the optimized geometries, electronic structures and spin distributions of metal and non-metal elements Li, Na, N and P doped C60 fullerene dimers and trimers with different spin multiplicities using hybrid density functional theory (DFT) at the B3LYP/6-31G level of theory. Natural population analysis and Mulliken population analysis show that non-metal elements (N, P) inside the C60 fullerene dimers and trimers are well isolated and preserve their electronic structures while charge transf...
Enhancement of H-2 Storage in Carbon Nanotubes via Doping with a Boron Nitride Ring
Onay, Aytun Koyuncular; Erkoç, Şakir (American Scientific Publishers, 2009-04-01)
Hydrogen storage capacity of carbon nanotubes with different chirality have been investigated by performing quantum chemical methods at semiempirical and DFT levels of calculations. It has been found that boron nitrite substitutional doping increases the hydrogen storage capacity of carbon nanotubes.
Citation Formats
Ş. Erkoç, “A Special Issue on Physics and Chemistry of Nanoparticles,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp. 805–805, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/52429.