Nikel-Kobalt (NixCoy) Nano Kümelerinin Yapısal, Elektronik ve Manyetik Özelliklerinin Teorik İncelenmesi

Yıl 2024, Cilt: 10 Sayı: 2, 316 - 343, 31.12.2024

Murat Kalkanlı , Fethi Mehmet Akis , Isil Ilgaz Aysan , Fatih Ersan

https://doi.org/10.34186/klujes.1586136

Öz

Bu çalışmada NixCoy (1 ≤ x ≤ 3; 1 ≤ y ≤ 6) nano kümeleri için kuantum mekaniğinin temel yasalarından yola çıkarak yoğunluk fonksiyoneli teorisini temel alan paket programlar kullanılarak enerjitik olarak en kararlı olduğu geometrik yapılar belirlendi. Enerjitik olarak kararlı bulunan NixCoy nano kümelerinin orbital enerji seviyeleri, atomlar arası bağ uzunlukları, kümelerin toplam manyetik moment değerleri ve seçili nano kümeler için CO ve H2 molekülü ile olan etkileşimleri hesaplandı. Nano küme içerisindeki Ni ve Co atomlarının bulunduğu konumun nano kümenin sahip olduğu toplam manyetik moment değerini değiştirdiği, fakat değişen manyetik moment değerlerinde azalma olsa da, incelenen NixCoy nano kümelerin hiç birisinin manyetik olmayan bir düzene sahip olmadığı görülmüştür. Elde edilen sonuçlar nikel ve kobalt atomlarından yeni nano kümelerin elde edilebilir olduğunu ve bu nano kümelerin seçili moleküller ile yapmış oldukları etkileşimler sonucu yeni kullanım alanlarına sahip olabileceklerini göstermiştir. CO ve H2 molekülleri NiCo4, Ni2Co4 ve Ni3Co3 nano kümelerine Ni atomu üzerinden bağlanmaktadırlar. H2 molekülünün nano kümelere görece güçlü bağlandığı ve NixCoy nano kümelerinin hidrojen depolamada kullanılabilir nano yapılar olduğu sonucu ortaya çıkartılmıştır.

Anahtar Kelimeler

Nano kümeler, HOMU-LUMO, Gaz Seçimi, Manyetik Özellikler

Proje Numarası

FEF-21028

Teşekkür

Bu araştırma Aydın Adnan Menderes Üniversitesi Bilimsel Araştırma Projeleri tarafından desteklenmiştir. Proje Numarası: FEF-21028

Kaynakça

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