Structural and electronic properties of ZnmCdn microclusters: density functional theory calculations

2003-02-28
Erkoç, Şakir
Show full item record
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
197
views
0
downloads
The structural and electronic properties of isolated neutral ZnmCdn clusters for m + n less than or equal to 3 have been investigated by performing density functional theory calculations at B3LYP level. The optimum geometries, vibrational frequencies, electronic structures, and the possible dissociation channels of the clusters considered have been obtained.
Physical and Theoretical Chemistry, General Physics and Astronomy
https://hdl.handle.net/11511/56352
CHEMICAL PHYSICS LETTERS
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 ...
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.
Structural and electronic properties of single-wall GaN nanotubes: semi-empirical SCF-MO calculations
Erkoc, S; Malcıoğlu, Osman Barış; Tasci, E (Elsevier BV, 2004-04-09)
The structural and electronic properties of armchair and zigzag models of single-wall GaN nanotubes have been investigated by performing semi-empirical molecular orbital self-consistent field calculations at the level of PM3 method within the RHF formulation. It has been found that these structures are stable and endothermic. The armchair model has zero net dipole moment, whereas the zigzag model has nonzero net dipole moment. It has been found that GaN armchair tube with even number of hexagonal rings on t...
Vibrational spectroscopy of hydrogen-bonded systems: Six-dimensional simulation of the IR spectrum of F-(H2O) complex
Toffolı, Danıele; Sparta, Manuel; Christiansen, Ove (Elsevier BV, 2011-06-24)
The vibrational dynamics of the F-(H2O) complex is studied using highly accurate six-dimensional molecular potential energy and dipole moment surfaces calculated at the CCSD (T)/cc-pVQZ and CCSD (T)/augcc-pVTZ levels with a multiresolution approach. The extent of mode-coupling is investigated with full vibrational configuration-interaction (FVCI) calculations. Coriolis coupling effects are also included with the aim to obtain quantitative agreement with the experimental data available. The vibrational absor...
Classical density functional theory of orientational order at interfaces: Application to water
Jaqaman, K; Tuncay, Kağan; Ortoleva, PJ (AIP Publishing, 2004-01-08)
A classical density functional formalism has been developed to predict the position-orientation number density of structured fluids. It is applied to the liquid-vapor interface of pure water, where it consists of a classical term, a gradient correction, and an anisotropic term that yields order through density gradients. The model is calibrated to predict that water molecules have their dipole moments almost parallel to a planar interface, while the molecular plane is parallel to it on the liquid side and p...
Citation Formats
Ş. Erkoç, “Structural and electronic properties of ZnmCdn microclusters: density functional theory calculations,” CHEMICAL PHYSICS LETTERS, pp. 605–609, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56352.
METU IIS - Integrated Information Service open@metu.edu.tr