### 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 language | English |
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Title of host publication | 2016 UKM FST Postgraduate Colloquium: Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2016 Postgraduate Colloquium |

Publisher | American Institute of Physics Inc. |

Volume | 1784 |

ISBN (Electronic) | 9780735414464 |

DOIs | |

Publication status | Published - 17 Nov 2016 |

Event | 2016 Postgraduate Colloquium of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology, UKM FST 2016 - Selangor, Malaysia Duration: 13 Apr 2016 → 14 Apr 2016 |

### Other

Other | 2016 Postgraduate Colloquium of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology, UKM FST 2016 |
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Country | Malaysia |

City | Selangor |

Period | 13/4/16 → 14/4/16 |

### Fingerprint

### Keywords

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

### ASJC Scopus subject areas

- Physics and Astronomy(all)

### Cite this

*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.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

*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

}

TY - GEN

T1 - Calculation of the structural parameters of small cadmium selenide clusters, (CdSe) n, n = 1,2,3

AU - Alselawe, A. I A

AU - Gopir, Geri Kibe

AU - Anas, M. M.

PY - 2016/11/17

Y1 - 2016/11/17

N2 - 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.

AB - 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.

KW - Broyden-Fletcher-Goldfarb-Shanno (BFGS)

KW - CdSe

KW - Density Functional Theory

KW - Geometry Optimization

KW - Total Energy

UR - http://www.scopus.com/inward/record.url?scp=85014714566&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85014714566&partnerID=8YFLogxK

U2 - 10.1063/1.4966788

DO - 10.1063/1.4966788

M3 - Conference contribution

VL - 1784

BT - 2016 UKM FST Postgraduate Colloquium: Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2016 Postgraduate Colloquium

PB - American Institute of Physics Inc.

ER -