Investigation of Aromaticity of Nanocrystals Si24H12 and Si26H12 Using Density Functional Theory

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BEHZADI HADI; Kalilinia Zahra

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Journal: Nashrieh Shimi va Mohandesi Shimi Iran Year:2019 | Volume:38 | Issue:1 (91) Page(s): 29-36

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Title

Investigation of Aromaticity of Nanocrystals Si24H12 and Si26H12 Using Density Functional Theory

Author(s)

BEHZADI HADI | Kalilinia Zahra | Issue Writer Certificate

Keywords

SiliconQ2

Density functional theoryQ1

AromaticityQ2

NanocrystalsQ1

Optical propertiesQ1

Abstract

Geometry, stability, electronic structure, and absorption spectrum of Silicon Nanocrystals Si24H12 and Si26H12 were investigated using Density functional theory. The results showed that Nanocrystals Si26H12 is more stable thanSi24H12 by 9. 14 eV, where this stability can be related to the electron delocalization and aromatic behavior of proposed Nanocrystals Si26H12. To investigate the Nanocrystals' Aromaticity properties the NICS, PDI, and PLR indexes were used. The results indicate that Si26H12 Nanocrystals have aromatic properties more than benzene. Also, this structure shows a new pattern in the spectrum adsorption. This study reports relevant details for the possible synthesis of over coordinated Silicon Nanocrystals.

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APA: Copy

BEHZADI, HADI, & Kalilinia, Zahra. (2019). Investigation of Aromaticity of Nanocrystals Si24H12 and Si26H12 Using Density Functional Theory. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), 38(1 (91) ), 29-36. SID. https://sid.ir/paper/26089/en

Vancouver: Copy

BEHZADI HADI, Kalilinia Zahra. Investigation of Aromaticity of Nanocrystals Si24H12 and Si26H12 Using Density Functional Theory. NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN)[Internet]. 2019;38(1 (91) ):29-36. Available from: https://sid.ir/paper/26089/en

IEEE: Copy

HADI BEHZADI, and Zahra Kalilinia, “Investigation of Aromaticity of Nanocrystals Si24H12 and Si26H12 Using Density Functional Theory,” NASHRIEH SHIMI VA MOHANDESI SHIMI IRAN (PERSIAN), vol. 38, no. 1 (91) , pp. 29–36, 2019, [Online]. Available: https://sid.ir/paper/26089/en

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