A Density Functional Study of Ni-2 and Ni-13 Nanoclusters

2009-04-01
Önal, Işık
Uzun, Alper
ÖZKAR, SAİM
Ni-2 and Ni-13 clusters have been studied by means of DFT calculations performed at B3LYP level using three different basis sets. Equilibrium geometry calculations resulted in a binding energy of nickel dimer of 1.078 eV/atom for the basis set m6-31G*, showing good agreement with experimental data. Ni-13 nanocluster was found to have an equilibrium structure of icosahedral for all three basis sets in accordance with experimental findings. The intercept of the line obtained by drawing a correlation line of binding energies of Ni-2 dimer and Ni-13 nanocluster against n(-1/3), where n is the number of atoms in the cluster, gave a good estimation for bulk nickel binding energy at infinite n (4.57 eV/atom versus experimental value of 4.45 eV/atom) again using the basis set m6-31G*.
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

Suggestions

A density functional theory study of ethylene adsorption on Ni-10(111), Ni-13(100) and Ni-10(110) surface cluster models and Ni-13 nanocluster
Yilmazer, Nusret Duygu; Fellah, Mehmet Ferdi; Önal, Işık (2010-06-01)
Ethylene adsorption was studied by use of DFT/B3LYP with basis set 6-31G(d, p) in Gaussian' 03 software. It was found that ethylene has adsorbed molecularly on all clusters with pi adsorption mode. Relative energy values were calculated to be -50.86 kcal/mol, -20.48 kcal/mol, -32.44 kcal/mol and -39.27 kcal/mol for Ni-13 nanocluster, Ni-10(1 1 1), Ni-13(1 0 0) and Ni10(1 1 0) surface cluster models, respectively. Ethylene adsorption energy is inversely proportional to Ni coordination number when Ni-10(1 1 1...
A novel model-based method for feature extraction from protein sequences for classification
Sarac, Omer Sinan; Atalay, Mehmet Volkan; Atalay, Rengül (2006-01-01)
Representation of amino-acid sequences constitutes the key point in classification of proteins into functional or structural classes. The representation should contain the biologically meaningful information hidden in the primary sequence of the protein. Conserved or similar subsequences are strong indicators of functional and structural similarity. In this study we present a feature mapping that takes into account the models of the subsequences of protein sequences. An expectation-maximization algorithm al...
A density functional theory study on the structures and energetics of CdmTen clusters (m + n <= 6)
Pekoz, Rengin; Erkoç, Şakir (Elsevier BV, 2009-06-01)
Density functional method has been used to study the structural features and energetics of CdmTen clusters (m + n <= 6). The results presented include the geometric structures, binding energies, Mulliken charges on atoms, vibrational frequencies and the corresponding non-zero infrared intensities, HOMO-LUMO energies and the frontier molecular orbital energy gaps, the most possible dissociation channels and their corresponding energies of the clusters.
A density functional theory study of propylene epoxidation on RuO2(110) surface
Atmaca, Deniz Onay; Duzenli, Derya; Ozbek, M. Olus; Önal, Işık (2016-11-01)
Propylene epoxidation is investigated on RuO2(110) and oxygen added RuO2-O-ot(110) surfaces by periodic DFT computational method. The desired product propylene oxide (PO) as well as the undesired products acetone (AC) or propionaldehyde (PA) form on both surfaces through either surface intermediate oxometallopropylene (OMMP) or direct oxygen insertion mechanisms. On RuO2(110) surface, nucleophilic lattice oxygen at bridge position (O-br) favors the stable surface intermediate mechanism where high energy req...
Investigating students' mental models about the quantization of light, energy, and angular momentum
Didiş, Nilufer; Eryılmaz, Ali; Erkoç, Şahin (American Physical Society (APS), 2014-11-18)
This paper is the first part of a multiphase study examining students' mental models about the quantization of physical observables-light, energy, and angular momentum. Thirty-one second-year physics and physics education college students who were taking a modern physics course participated in the study. The qualitative analysis of data revealed six variations in students' mental models about the quantization of physical observables: scientific model, primitive scientific model, shredding model, alternating...
Citation Formats
I. Önal, A. Uzun, and S. ÖZKAR, “A Density Functional Study of Ni-2 and Ni-13 Nanoclusters,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp. 867–872, 2009, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31127.