Yüklü ve Yüksüz Arsenik Katkılı Bor Topaklarının Yapısal ve Elektronik Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi

Öz

Bu çalışmada yüklü ve yüksüz arsenik katkılı bor (AsB_n; n=1-9) topaklarının geometrileri, büyüme desenleri ve kararlılıklarının incelenmesi için yoğunluk fonksiyonel teorisi (DFT) kullanıldı. Bu anlamda en kararlı izomerlerin atom başsına bağlanma enerjileri, birinci ve ikinci dereceden enerji farklarının yanında HOMO-LUMO enerji farkları incelendi. Çalışılan bu aralıkta yüklü ve yüksüz topaklar için arsenik atomunun sistemin dış yüzeyine yerleştiği görülmektedir. Bunun yanında katkılanan arsenik atomu yüklü ve yüksüz sistemin kararlılığını arttırmaktadır. Nötral ve katyonik topaklar için ikinci dereceden enerji farkları maksimum pikleri en kararlı yapıların n=4, 6 ve 8 durumlarında, anyonik topaklar için ise n=5 ve 8 durumlarında görülmektedir. Bunun yanında arsenik katkılı bor topaklarında bor atomlarının sayısının artması ile HOMO-LUMO enerji farklarının genellikle azalmaktadır.

Anahtar Kelimeler

• Bor topakları,arsenik katkısı,yoğunluk fonksiyonel teorisi,kararlılık

The Investigation of Structural and Electronic Properties of Charged and Uncharged Arsenide Doped Boron Clusters using Density Functional Theory

Öz

In this study, I used the density functional theory (DFT) to investigate the geometric, growth patterns, first and second order difference energies and HOMO-LUMO energy gaps of arsenide doped boron (AsB_n; n=1-9) clusters. The binding energies per atom, HOMO-LUMO energy gaps, first and second order difference energies of the most stable isomers were investigated. In this size, the dopant As atom for charged and uncharged clusters prefer to locate in peripheral regions. Moreover, the dopant As atom contributes to strengthen the stability of charged and uncharged AsBn clusters. Maximum peaks of the second-order difference energies for neutral and cation clusters indicate that the structures at n=4, 6 and 8 have higher stability than that of the other clusters. However, maximum peaks of the second-order difference energies for anion clusters indicate that the structures at n=5 and 8 have higher stability than that of the other clusters. In arsenide doped boron clusters, the HOMO-LUMO energy gaps generally decrease with increasing the number of boron atoms.

Anahtar Kelimeler

• Boron clusters,doping arsenide,density functional theory,stability

Kaynakça

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