A Theoretical Study of the Structural, Electrical and Optical Properties of Ben@C20(n=1-6) Nanoclusters

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khajehali Zohreh; Shamlouei HamidReza

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ISSN: 2588-4824

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Paper Information

Journal: JOURNAL OF RESEARCH ON MANY BODY SYSTEMS Year:2019 | Volume:9 | Issue:3 (22) Page(s): 121-134

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Title

A Theoretical Study of the Structural, Electrical and Optical Properties of Ben@C20(n=1-6) Nanoclusters

Author(s)

khajehali Zohreh | Shamlouei HamidReza | Issue Writer Certificate

Keywords

HOMO-LUMO gapQ1

Ben@C20(n=1-6) nanoclustersQ1

NLO propertiesQ1

First hyperpolarizabilityQ1

Abstract

In this study, the structural, electrical and optical properties of fullerene C20 with different numbers of Be atoms attached on its surface are investigated. The results showed that the stability of nano-clusters increased by adding the number of Be atoms. By increasing the number of Be atoms around C20, the HOMO-LUMO gap was generally decreased, but the highest decrease was observed in Eg in the Be4@C20-trans and Be6@C20 structures which were 0. 69 and 0. 49, respectively. Also, properties such as ionization potential (I), electron affinity (A), chemical potential (μ ), total hardness (η ), total softness (γ ), electrophilicity (ω ), and electronegativity (χ ) were calculated as electrical properties. The polarizability (α ) and the First hyperpolarizability (β 0), which are related to linear and nonlinear optical properties (NLO), were calculated. A significant increase in the First hyperpolarizability (β 0>1000000) was observed by doping 6 atoms of Be on the C20 surface. The results of this study may be used to design and construct nanomaterials with adjustable electrical properties.

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