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

Önal, Işık
Uzun, Alper
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*.


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...
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...
An ONIOM and DFT Study of Water Adsorption on Rutile TiO2 (110) Cluster
Erdogan, Rezan; Fellah, Mehmet Ferdi; Önal, Işık (2011-01-01)
Density functional theory (DFT) calculations performed at ONIOM DFT B3LYP/6-31G**-MD/UFF level are employed to study molecular and dissociative water adsorption on rutile TiO2 (110) surface represented by partially relaxed Ti25O37 ONIOM cluster. DFT calculations indicate that dissociative water adsorption is not favorable because of high activation barrier (23.2 kcal/mol). The adsorption energy and vibration frequency of both molecularly and dissociatively adsorbed water molecule on rutile TiO2 (110) surfac...
A DFT study on disubstituted R-hexahelicenes having donor/acceptor groups
Türker, Burhan Lemi; Bayar, Caglar Celik (2010-06-02)
In order to investigate the positional effects of both -NH2 and -NO2 groups over the quantum chemical properties of hexahelicene, sixteen different types of terminal donor/acceptor (-NH2/-NO2) disubstituted R-hexahelicenes (Hn, n = 1-16) have been designed and theoretically investigated by DFT method at B3LYP/6-31G(d) level. The electronic and thermodynamical properties and molecular orbitals of hexahelicene and all Hn compounds have been discussed. NICS(0) calculations have been performed for all the rings...
A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111)
Yılmaz, Ayşen; Danışman, Mehmet Fatih (2016-05-14)
Isolated and full monolayer adsorption of various carboranethiol (C2B10H12S) isomers on the gold(111) surface has been investigated using both the standard and van der Waals density functional theory calculations. The effect of different molecular dipole moment orientations on the low energy adlayer geometries, the binding characteristics and the electronic properties of the self-assembled monolayers of these isomers has been studied. Specifically, the binding energy and work function changes associated wit...
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.