The Electronic and Structural Properties of NaxSy Nanoclusters

Year 2022, Volume: 17 Issue: 2, 429 - 437, 25.11.2022

Eşe Akpınar

https://doi.org/10.29233/sdufeffd.1089379

Abstract

In this study, the structural and electronic properties of NaxSy (x+y=5) nanoclusters were investigated by density functional theory (DFT). Na-S is a material with potential in battery technologies. Therefore the smallest configurations of Na and S alloys are essential for applications in nanotechnology. Because electronic properties depend on the geometric structure, the minimum energy configurations were presented in detail. The most stable systems were determined as S5 and NaS4. The highest HLG value was obtained for the Na2S3 nanocluster. HLG values decrease with Na and S atom increase in bare clusters. Adding the S atoms to Na clusters or Na atoms to S clusters reduces the HLG values in general. Ionization potential and electron affinity values of clusters were also presented.

Keywords

Nanoclusters, Electronic structure of nanoclusters, Na-S alloy.

Thanks

The numerical calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).

NaxSy Nanokümelerinin Elektronik ve Yapısal Özellikleri

Abstract

Bu çalışmada, NaxSy (x+y=5) nanokümelerinin yapısal ve elektronik özellikleri yoğunluk fonksiyonel teorisi (DFT) ile araştırılmıştır. Na-S, pil teknolojilerinde potansiyeli olan bir malzemedir. Bu nedenle Na ve S alaşımlarının en küçük konfigürasyonları nanoteknolojideki uygulamalar için önemlidir. Elektronik özellikler geometrik yapıya bağlı olduğundan minimum enerji konfigürasyonları detaylı olarak sunulmuştur. En kararlı sistemler S5 ve NaS4 olarak belirlenmiştir. En yüksek HLG değerine Na2S3 nanokümesinin sahip olduğu belirlenmiştir. Saf elementlerden oluşan kümelerde Na ve S atomunun artmasıyla HLG değerlerinin azaldığı görülmüştür. Na kümelerine, S atomlarının veya S kümelerine, Na atomlarının eklenmesi genel olarak HLG değerlerini azalma meydana gelmiştir. Ayrıca kümelerin iyonlaşma potansiyeli ve elektron afinite değerleri de sunulmuştur.

Keywords

nanokümeler, nanokümelerin elektronik özellikleri, Na-S yapılar

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