STRUCTURAL STABILITY AND ENERGETICS OF AS, SB AND BI MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION

Date

1991-08-09

Author

Katırcıoğlu, Şenay

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

374
views

0
downloads

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 D6v symmetry. The rest of the microclusters prefer the planar form.

Subject Keywords

Physical and Theoretical Chemistry, General Physics and Astronomy

URI

https://hdl.handle.net/11511/34367

Journal

CHEMICAL PHYSICS LETTERS

DOI

https://doi.org/10.1016/0009-2614(91)90106-j

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

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.
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...
Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations Wade, Abdou-Ciss; Lizzit, Silvano; Petaccia, Luca; Goldoni, Andrea; Diop, Djibril; Toffoli, Hande; Fabris, Stefano; Baroni, Stefano (AIP Publishing, 2010-06-01) The electronic structure of single and multiple layers of C-60 molecules deposited on a Rh(100) surface is investigated by means of valence photoemission spectroscopy and density functional theory calculations. The binding of the fullerene monolayer to the metal surface yields the appearance of a new state in the valence band spectrum crossing the Fermi level. Insight into the metallization of the metal/fullerene interface is provided by the calculated electronic structure that allows us to correlate the me...
Bosonic helium droplets with cationic impurities: Onset of electrostriction and snowball effects from quantum calculations Coccia, E.; Bodo, E.; Marinetti, F.; Gianturco, F. A.; Yıldırım, Erol; Yurtsever, M.; Yurtsever, E. (AIP Publishing, 2007-03-28) Variational Monte Carlo and diffusion Monte Carlo calculations have been carried out for cations such as Li(+), Na(+), and K(+) as dopants of small helium clusters over a range of cluster sizes up to about 12 solvent atoms. The interaction has been modeled through a sum-of-potential picture that disregards higher order effects beyond atom-atom and atom-ion contributions. The latter were obtained from highly correlated ab initio calculations over a broad range of interatomic distances. This study focuses on ...
Structural and electronic properties of ZnmCdn microclusters: density functional theory calculations Erkoç, Şakir (Elsevier BV, 2003-02-28) 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.

Citation Formats

Ş. Katırcıoğlu, “STRUCTURAL STABILITY AND ENERGETICS OF AS, SB AND BI MICROCLUSTERS - EMPIRICAL MANY-BODY POTENTIAL-ENERGY FUNCTION CALCULATION,” CHEMICAL PHYSICS LETTERS, pp. 451–454, 1991, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/34367.