P ve P2 Köprülü Fulleren C20’nin Teorik İncelemeleri

Abstract

Bu araştırmada, C20 fullerenlerin P ve P2 ile bağlanması sonucu oluşan yapısal ve elektronik özellikleri, Yoğunluk Fonksiyonel Teorisi (DFT) kullanılarak analiz edildi. Hesaplamalar sonucunda, optimize edilmiş (C20)2P ve (C20P)2 yapıları için bağlanma enerjileri sırasıyla -41.06 eV ve -21.78 eV olarak belirlenmiştir. (C20)2P yapıda, eklenen fosfor atomunun fullerenlerden birinin yapısını değiştirdiği ve on iki pentagondan oluşan C20 yapısını, iki hekzagon ve on pentagondan oluşan bir formasyona dönüştürdüğü tespit edilmiştir. (C20P)2 yapıda, fosfor atomları arasında oluşan P – P bağının koptuğu ve C atomları ile bağ yaparak iki fulleren arasında bir hekzagon oluşturduğu elde edilmiştir. Bu bağlamda fullerenlerin pentagon yapılarında herhangi bir değişiklik tespit edilmemiştir. (C20)2P ve (C20P)2 yapıları için hesaplanan GapHL değerleri sırası ile 0.83 eV ve 1.33 eV olup, her iki yapı da yarı iletken malzeme olarak değerlendirilebilir.

Keywords

• Fulleren
• Moleküler Yapılar
• Fosfor
• Yoğunluk Fonksiyonel Teorisi

Supporting Institution

Bu araştırmayı desteklemek için dış fon kullanılmamıştır

Ethical Statement

Bu çalışmanın hazırlanma sürecinde bilimsel ve etik ilkelere uyulduğu ve yararlanılan tüm çalışmaların kaynakçada belirtildiği beyan olunur.

Thanks

Bu araştırmada yer alan nümerik hesaplamalar TÜBİTAK ULAKBİM, Yüksek Başarım ve Grid Hesaplama Merkezi’nde (TRUBA kaynaklarında) gerçekleştirilmiştir.

Theoretical Investigations of P and P2 Bridged Fullerene C20

Abstract

The structural and electronic properties of C20 fullerenes linked by P and P2 were investigated via Density Functional Theory (DFT) in this study. The binding energies of the optimized (C20)2P and (C20P)2 structures were calculated as -41.06 eV and -21.78 eV, respectively. In the (C20)2P structure, it was observed that the inserted phosphorus atom altered the structure of one of the fullerenes, transforming the C20 framework, originally composed of twelve pentagons, into a structure consisting of two hexagons and ten pentagons. In the (C20P)2 structure, it was observed that the P – P bond between the phosphorus atoms ruptured, leading to the formation of a hexagon between the two fullerenes through bonding with carbon atoms. Under these conditions, the pentagonal structures of the fullerenes remained unchanged. The calculated GapHL values for the (C20)2P and (C20P)2 structures are 0.83 eV and 1.33 eV, respectively, indicating that they can be considered as semiconducting materials.

Keywords

• Fullerene
• Molecular Structures
• Phosphorus
• Density Functional Theory

Supporting Institution

The author(s) acknowledge that they received no external funding to support this research.

Ethical Statement

It is declared that scientific and ethical principles were followed during the preparation of this study and that all studies used are stated in the bibliography.

Thanks

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

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