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

Yıl 2017, , 447 - 456, 30.12.2017

İskender Muz

https://doi.org/10.17100/nevbiltek.358208

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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