Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Open Access Guideline
Open Access Guideline
Postgraduate Thesis Guideline
Postgraduate Thesis Guideline
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
Structural and electronic properties of ZnmCdn microclusters: density functional theory calculations
Date
2003-02-28
Author
Erkoç, Şakir
Metadata
Show full item record
This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
Item Usage Stats
201
views
0
downloads
Cite This
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.
Subject Keywords
Physical and Theoretical Chemistry
,
General Physics and Astronomy
URI
https://hdl.handle.net/11511/56352
Journal
CHEMICAL PHYSICS LETTERS
DOI
https://doi.org/10.1016/s0009-2614(03)00040-x
Collections
Department of Physics, Article
Suggestions
OpenMETU
Core
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
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
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.