Ab Initio Molecular Dynamic Study of Structural and Electrical Properties of Gold Nanoparticle
نویسندگان
چکیده
The goal of this research is to know structural and electrical properties gold nanoparticle (GNP) through ab initio molecular dynamic (AIMD) method. Structural are explained by the study coordination number, bond angle distribution, radial distribution function. Electrical band structure density states. GNP samples used in liquid, amorph, icosahedral. main software for AIMD numerical calculation was SIESTA. Liquid dominated number 9, amorf 10, icosahedral 18. Bond liquid has 1 peak 60o, amorph 4 90o, 120o, 175o, complete all 6 peak. Internal spacing 2,7 Å, 2,8 1,9 Å. Study show that width bandgap 0,040 eV, 0,071 0,200 eV. While state 0,053 0,085
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ژورنال
عنوان ژورنال: Indonesian Applied Physics Letters
سال: 2022
ISSN: ['2745-3502']
DOI: https://doi.org/10.20473/iapl.v3i1.40259