GOLD NANOPARTICLE- A SIMULATION STUDY

Aravind Veeradevan, Vijayapradeep, Shivasankari, Aswini, Akashprabhu, Yohapriya

2nd year of Five year Integrated M.Tech. (Nanotechnology)Nanotechnology Division

Department of Electronics and Communication EngineeringPeriyar Maniammai University, Vallam-Thanjavur

STATEMENTBuild Gold nanoparticle

Objectives Design gold nanopartilce Characterization of the Molecules – Band structure

MOTIVATIONSize dependent physical property variation

Increase in size: Appearance of color from Violet to Blue

METHODTheoretical Model

Density Functional Theoryi LGAii GGAiii MGGA

Atomistix Toolkit / Virtual Nanolab

Design: Gold Nanoparticle - 1 PARAMETER:

Taken Graphene Zigzag (W=8) replaced by Au

Exchange Correlation: MGGAk point sampling: 100 Analysis: Bandstructure.

INTER ATOMIC DISTANCE 2.03912 AU

PARAMETER:Taken Graphene Zigzag (W=8) replaced by AuExchange Correlation: MGGAk point sampling: 100 Analysis: Bandstructure.

Design: Gold Nanoparticle - 2

INTER ATOMIC DISTANCE 2.32 AU

PARAMETER:Taken Graphene Zigzag (W=8) replaced by AuExchange Correlation: MGGAk point sampling: 100 Analysis: Bandstructure.

Design: Gold Nanoparticle - 3

INTER ATOMIC DISTANCE 1.78 AU

PARAMETER:Taken Graphene Zigzag (W=8) replaced by AuExchange Correlation: MGGAk point sampling: 100 Analysis: Bandstructure.

Design: Gold Nanoparticle - 4

INTER ATOMIC DISTANCE 1.36AU

Decrease in size of Gold NP leads band gap formation

RESULT

Design of gold nano particle with varying sizeCharacterization could reveal the required size for a typical application

CONCLUSIONS

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