Exploring structural properties of small carbon clusters C n (n = 1, 2, 3) using molecular mechanics and energy minimization

M. A. Miswan, Geri Kibe Gopir, M. M. Anas

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

Abstract

Geometry optimization is one of the most widely used methods to study in carbon cluster Cn to understand its structural properties. The total energy for each of the structures was calculated using Octopus software with conjugate gradient Broyden-Fletcher-Goldfarb-Shanno (CG-BFGS). Our calculation and other studies indicate that the linear forms are the most stable structures. However, the C3 isomers have equal probability to form, as the differences in our calculation of total energy are statistically insignificant. Despite there are two cohort of total energy, the calculations are acceptable due to the energy ratio between C3 to C2 and C2 to C1 are comparable to others work. Meanwhile, the bond properties of the C2 and C3 bonds also gives significant difference between our work and previous study.

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

optimization
carbon
octopuses
energy
isomers
computer programs
gradients
geometry

Keywords

  • BFGS
  • bond properties
  • carbon cluster
  • energy minimization

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Miswan, M. A., Gopir, G. K., & Anas, M. M. (2016). Exploring structural properties of small carbon clusters C n (n = 1, 2, 3) using molecular mechanics and energy minimization. In 2016 UKM FST Postgraduate Colloquium: Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2016 Postgraduate Colloquium (Vol. 1784). [040006] American Institute of Physics Inc.. https://doi.org/10.1063/1.4966792

Exploring structural properties of small carbon clusters C n (n = 1, 2, 3) using molecular mechanics and energy minimization. / Miswan, M. 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. 040006.

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

Miswan, MA, Gopir, GK & Anas, MM 2016, Exploring structural properties of small carbon clusters C n (n = 1, 2, 3) using molecular mechanics and energy minimization. in 2016 UKM FST Postgraduate Colloquium: Proceedings of the Universiti Kebangsaan Malaysia, Faculty of Science and Technology 2016 Postgraduate Colloquium. vol. 1784, 040006, 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/10.1063/1.4966792
Miswan MA, Gopir GK, Anas MM. Exploring structural properties of small carbon clusters C n (n = 1, 2, 3) using molecular mechanics and energy minimization. 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. 040006 https://doi.org/10.1063/1.4966792
Miswan, M. A. ; Gopir, Geri Kibe ; Anas, M. M. / Exploring structural properties of small carbon clusters C n (n = 1, 2, 3) using molecular mechanics and energy minimization. 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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