Calculation of the structural parameters of small cadmium selenide clusters, (CdSe) n, n = 1,2,3

A. I A Alselawe, Geri Kibe Gopir, M. M. Anas

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The structural parameters of small cadmium selenide clusters (CdSe)n, for n=1,2, and 3 were studied. The calculations were performed using the pseudopotential and planewave basis sets, within the density functional theory. These parameters for geometry optimization can be used as elementary information for further investigations. The total energy calculations for the three linear structures of (CdSe)2 showed that these isomers are close in their stability. The rhombus structure (CdSe)2 planar is more stable isomer. The bond distances for the different structures show that the distances decrease with increasing the atoms in the structure. The calculated bond angles were close to other relevant studies.

Original languageEnglish
Title of host publication2016 UKM FST Postgraduate Colloquium: Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2016 Postgraduate Colloquium
PublisherAmerican Institute of Physics Inc.
Volume1784
ISBN (Electronic)9780735414464
DOIs
Publication statusPublished - 17 Nov 2016
Event2016 Postgraduate Colloquium of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology, UKM FST 2016 - Selangor, Malaysia
Duration: 13 Apr 201614 Apr 2016

Other

Other2016 Postgraduate Colloquium of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology, UKM FST 2016
CountryMalaysia
CitySelangor
Period13/4/1614/4/16

Fingerprint

cadmium selenides
isomers
pseudopotentials
density functional theory
optimization
geometry
atoms
energy

Keywords

  • Broyden-Fletcher-Goldfarb-Shanno (BFGS)
  • CdSe
  • Density Functional Theory
  • Geometry Optimization
  • Total Energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Alselawe, A. I. A., Gopir, G. K., & Anas, M. M. (2016). Calculation of the structural parameters of small cadmium selenide clusters, (CdSe) n, n = 1,2,3. In 2016 UKM FST Postgraduate Colloquium: Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2016 Postgraduate Colloquium (Vol. 1784). [040002] American Institute of Physics Inc.. https://doi.org/10.1063/1.4966788

Calculation of the structural parameters of small cadmium selenide clusters, (CdSe) n, n = 1,2,3. / Alselawe, A. I A; Gopir, Geri Kibe; Anas, M. M.

2016 UKM FST Postgraduate Colloquium: Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2016 Postgraduate Colloquium. Vol. 1784 American Institute of Physics Inc., 2016. 040002.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Alselawe, AIA, Gopir, GK & Anas, MM 2016, Calculation of the structural parameters of small cadmium selenide clusters, (CdSe) n, n = 1,2,3. in 2016 UKM FST Postgraduate Colloquium: Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2016 Postgraduate Colloquium. vol. 1784, 040002, American Institute of Physics Inc., 2016 Postgraduate Colloquium of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology, UKM FST 2016, Selangor, Malaysia, 13/4/16. https://doi.org/10.1063/1.4966788
Alselawe AIA, Gopir GK, Anas MM. Calculation of the structural parameters of small cadmium selenide clusters, (CdSe) n, n = 1,2,3. In 2016 UKM FST Postgraduate Colloquium: Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2016 Postgraduate Colloquium. Vol. 1784. American Institute of Physics Inc. 2016. 040002 https://doi.org/10.1063/1.4966788
Alselawe, A. I A ; Gopir, Geri Kibe ; Anas, M. M. / Calculation of the structural parameters of small cadmium selenide clusters, (CdSe) n, n = 1,2,3. 2016 UKM FST Postgraduate Colloquium: Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2016 Postgraduate Colloquium. Vol. 1784 American Institute of Physics Inc., 2016.
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