Structural and Electronic Properties of GamSen Microclusters: Density Functional Theory Calculations

Pekoz, Rengin
Erkoç, Şakir
Structural and electronic properties of GamSen, m + n < 5, microclusters are investigated using density functional theory at two different exchange-correlation functional and three different basis sets. Ground states of gallium, selenium, and their various binary combinations containing 2-5 atoms are identified. The optimum geometries, binding energies, vibrational properties, electronic structures, the possible dissociation channels and the energies of the clusters are obtained and compared with available theoretical studies and experimental data.


Structural Properties of Silicon Nanorods Under Strain: Molecular Dynamics Simulations
Ozdamar, Burak; Erkoç, Şakir (American Scientific Publishers, 2013-01-01)
Structural properties of silicon nanorods generated from low-index plane surfaces (100), (110), and (111) with different cross-sections have been investigated by performing classical molecular dynamics simulations. An atomistic potential function consisting of a combination of two- and three-body interactions has been used to represent the interactions among the atoms. Strain has been applied to the generated Si nanorods along the uniaxial rod direction at two different temperatures; 1 K and 300 K. Si nanor...
Structural Properties of ZnO Nanoparticels and Nanorings: Molecular Dynamics Simulations
Kilic, Mehmet Emin; Erkoç, Şakir (American Scientific Publishers, 2013-06-01)
Structural properties of zinc oxide (ZnO) nanoparticles and nanorings have been investigated by performing both equilibrium and nonequilibrium classical molecular dynamics simulations at various temperatures. An atomistic potential energy function has been used to represent the interactions among the atoms. It has been found that ZnO nanostructures undergo a structural change depending on temperature and different models. ZnO nanorings change into rod like structures with the effect of temperature. On the o...
Structural and thermochemical properties, and energetics of C-8(NO2)(8) and C-20(NO2)(4n) (n=0-4)
Pekoez, Rengin; Erkoç, Şakir (Elsevier BV, 2009-10-01)
Density-functional-theory calculations, at the B3LYP level with the 6-31 G basis set, have been performed to investigate the structural and electronic properties of octanitrocubane, C-8(NO2)(8), and polynitrofullerenes of type C-20(NO2)(4n) with n = 0-4, in their ground states. Having determined their energetically optimized geometric structures, energetics, and vibrational frequencies, we have calculated the enthalpies of combustion and decomposition of these molecules. Extrapolating from the so-obtained d...
Structural properties of boron carbide nanoparticles: Application of a new set of Stillinger-Weber parameters
Dugan, Nazim; Erkoç, Şakir (Elsevier BV, 2011-08-01)
A suitable Stillinger-Weber (SW) potential energy function parameter set is developed for finite boron structures by genetic algorithm and trial error techniques. Boron structure geometries in 7-24 atoms range, calculated by ab initio methods, are taken as the fitting criteria in the parameter set development. This parameter set is used together with another SW parameter set developed for carbon-carbon interactions in order to investigate boron carbide nanoparticles in the form of BxCx where 8 <= x <= 14. I...
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...
Citation Formats
R. Pekoz and Ş. Erkoç, “Structural and Electronic Properties of GamSen Microclusters: Density Functional Theory Calculations,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp. 908–920, 2009, Accessed: 00, 2020. [Online]. Available: