The Diffusion and Clustering Formation of Gold Atoms on Alpha-Graphyne

Mehmet Emin KİLİC

doi:https://doi.org/10.21597/jist.849054

Makale detayları

The Diffusion and Clustering Formation of Gold Atoms on Alpha-Graphyne

Yazarlar:

Mehmet Emin KİLİC

Yayıncı:

Igdir University

Ana Başlıklar:

Fizik

Dergi:

Journal of the Institute of Science and Technology 2021 Vol.11 Issue 3, pp.1948-1958

Belge Tipi:

Makale

Yayın Tarihi:

8/2021

Belge Dili:

İngilizce

Document ID (Org No.):

2000462549

Sıklık:

Üç Aylık

eISSN:

2536-4618

DOI:

https://doi.org/10.21597/jist.849054

Özet:

 

Motivated by the experiment, high mobility of gold atoms on two-dimensional carbon sheets, we examine the ground-state structures, mobility, and clustering formations of small gold clusters (Au_n, n = 1-4) on monolayer alpha-graphyne using first-principles DFT calculations and finite temperature MD simulations. We reveal that Au_n cluster prefers to locate at the center of a hexagon in alpha-graphyne. The binding energy of Au_n on alpha-graphyne increases with increasing the number (n) of gold atoms. Moreover, we predict the step-wise formation of Au_2 out of two pre-adsorbed Au_1 ad-atoms. Likewise, the formation of Au_3 and Au_4 is also considered in the same way. The diffusion energy barrier of Au_1 on alpha-graphyne is found to be only 0.26 eV, indicating the high mobility of gold atoms on alpha-graphyne. Remarkably, the energy required for the cluster formation of gold atoms on alpha-graphyne is about less than 0.2 eV. According to our MD simulations at room temperature (RT), the Au_n cluster is subsequently formed on alpha-graphyne. Considering the high mobility of a single gold atom, the strong binding energy of small gold clusters, and the easy clustering of Au_n at RT on alpha-graphyne, we suggest that alpha-graphyne is a suitable substrate for gold cluster formation.

Makale detayları

The Diffusion and Clustering Formation of Gold Atoms on Alpha-Graphyne

Yazarlar: Mehmet Emin KİLİC

Yayıncı: Igdir University

Ana Başlıklar: Fizik

Dergi: Journal of the Institute of Science and Technology 2021 Vol.11 Issue 3, pp.1948-1958

Belge Tipi: Makale

Yayın Tarihi: 8/2021

Belge Dili: İngilizce

Document ID (Org No.): 2000462549

Sıklık: Üç Aylık

eISSN: 2536-4618

DOI: https://doi.org/10.21597/jist.849054

Sayı

Yazarlar:

Mehmet Emin KİLİC

Yayıncı:

Igdir University

Ana Başlıklar:

Fizik

Dergi:

Journal of the Institute of Science and Technology 2021 Vol.11 Issue 3, pp.1948-1958

Belge Tipi:

Makale

Yayın Tarihi:

8/2021

Belge Dili:

İngilizce

Document ID (Org No.):

2000462549

Sıklık:

Üç Aylık

eISSN:

2536-4618

DOI:

https://doi.org/10.21597/jist.849054