Investigation of and adsorption on (n=2–15, 18, 22, 24) clusters by using density functional theory

Kadıoğlu, Yelda; Demirkiran, Ahmet Ender; Yaraneri, H.; Aktürk, Olcay Üzengi

doi:10.1016/j.jallcom.2013.12.074

Cited by 10 publications

(7 citation statements)

References 32 publications

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“…A similar growth path for Pt n clusters to what is observed for Pd n clusters is shown in Fig.2(a), where the associated binding energy and geometric parameters are also included. Interestingly, the Pt 6 prefers a 2-dimensional (2D) planar configuration, while Pt 4 and Pt 5 adopt a 3D close-packed pattern, in line with the results reported by Kadıoglu et al 55 . In addition to the 2D equilateral triangular structure, we also obtained an octahedral structure for Pt 6 whose average binding energy of 2.886 eV is only slightly smaller than that of the equilateral structure (2.941 eV).…”

Section: Gas Phase Tmcssupporting

confidence: 90%

Nickel Family Metal Clusters for Catalytic Hydrogenation Processes

Han¹,

Cheng²

2017

Acta Physico-Chimica Sinica

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Nanoparticles of precious metals play an important role in many heterogeneous catalytic reactions due to their excellent catalytic performance. As an idealized model, gas phase metal clusters have been extensively utilized to understand catalytic mechanisms at a molecular level. Here we provide an overview of our recent studies on H2 dissociative chemisorption on nickel family clusters. The structure evolution and the stability of the metal clusters were first compared. H2 dissociation on the clusters was then carefully addressed to understand the capability of metal clusters to break the H-H bond. Two key parameters, the dissociative chemisorption energy (ΔECE) and the H sequential desorption energy (ΔEDE),

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Section: Gas Phase Tmcssupporting

confidence: 90%

Nickel Family Metal Clusters for Catalytic Hydrogenation Processes

Han¹,

Cheng²

2017

Acta Physico-Chimica Sinica

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“…mechanism and yield valuable evolution to bulk materials. The adsorption behaviors of H 2 on small metal clusters, such as Au, Pd, Cu, Ni and Pt, have been extensively investigated [1][2][3][4][5][6][7][8][9][10][11]. Chen et al performed a theoretical investigation on the adsorption and dissociation of H 2 onto small neutral and charged Au n (n = 1-6) clusters by using density functional theory (DFT) with the generalized gradient approximation [1].…”

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confidence: 99%

Density Functional Study of Molecular Hydrogen Adsorption on Small Gold–Copper Binary Clusters

et al. 2015

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Density functional theory calculations were performed to investigate the molecular adsorption behaviors of hydrogen on small bimetallic Au n Cu m clusters with n ? m B 5. H 2 prefers to bind to a copper atom in Au n Cu m H 2 complexes when both Au and Cu sites co-exist. The adsorption energies of Au n H 2 are larger than Cu n H 2 clusters with the same n and the adsorption energies of bimetallic cluster hydrides are between those of mono Au n H 2 and Cu n H 2 . The adsorption of H 2 on Au n Cu m can enhance the stability of the whole cluster. The vertical ionization potentials of the cluster hydrides generally decrease as the Cu content increases for the given cluster size. The H-H and M-H stretching frequencies (M = Au or Cu) are highly correlated to the atoms to which the adsorbate is attached. The reaction paths for H 2 dissociation on AuCu, Au 2 Cu and AuCu 2 clusters were also investigated and discussed.

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“…Bu sebepten Brillouin bölgesi 1 9 9   moncarspack grid ve methfessel ve paxton metodu kullanılarak tanımlandı. Tutunma enerjisi aşağıdaki formül kullanılarak hesaplandı [13]:…”

Section: Hesap Detayları (Account Details)unclassified

“…Her bir tutunma durumunda ayrı ayrı hesaplanarak tutunma enerjileri ve durumlarının kararlı yapıları gösterildi. Örgü değeri 1 1 'de 3.28 Ǻ belirlenirken, 4 kat büyütülerek oluşturulan 4 4  'de ise 13, 92 Ǻ olarak alındı [13]. MoSe2 tek tabakasının kinetik enerji kesilme enerjisi, örgü değeri ve k noktalarının enerji ile değişimi şekil 1'de gösterilmiştir.…”

Section: Hesap Detayları (Account Details)unclassified

“…Bu malzemelerin optoelektronik teknolojisinde de uygulama alanı mevcut olup, sensör yapımında da önemlidirler [9][10][11][12]. Özellikle düşük boyutlara inildikçe kuantum etkilerinin daha baskın olarak ortaya çıkması nedeniyle, malzemelerin sahip olduğu geometrik yapı ve kusurlar (boşluk kusuru, yabancı atom ile yer değiştirme, yabancı bir atomun yapıya tutunması) malzemenin fiziksel, elektronik ve optik özelliklerini son derece etkilemektedir [13]. Bu sebepten MoSe2 tabakasının kararlı yapısı oluşturulup, bu alandaki araştırmacılara kaynak olması açısından ifade edildi.…”

Section: Gi̇ri̇ş (Introduction)unclassified

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MoSe2 Tek Tabakasının Fe-Mn Atomları ve FeMn Nanoatom Kümesi İle Etkileşmesi

Demirkiran¹

2019

Gazi Üniversitesi Fen Bilimleri Dergisi Part C: Tasarım Ve Teknoloji

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The identification of a system of electrons and ions interacting with each other can be done by quantum mechanics and the properties of this system can be obtained from the solution of the multi-particle Schrödinger equation. The solution of Schrödinger's equations requires large computational capacity. Increasing the number of points used to describe the problem leads to high memory usage and increased computation time. Density functional theory is a very popular and versatile method used in physics, chemistry and materials science to calculate the electronic structure of materials. In this study, MoSe2 monolayer was created using this theory. The differences in the structures formed by Fe, Mn transition metals which are provided to be retained were investigated. Figure A. Stable MoSe2 monolayer Purpose: The aim of this study is to investigate the interaction of Fe, Mn atoms and FeMn atomic clusters due to the importance of MoSe2 monolayer which is a different semiconductor for transition metal. Theory and Methods: The optimization of MoSe2 monolayer by using quantum espresso 3.2 program in Linux operating system was achieved and the changes in the structures formed as a result of the interaction with Fe-Mn atoms used in nanoelectronic applications and catalysts were shown. In addition, the interaction of MoSe2 monolayer with transition metals was created by using package programs, energy values were calculated and their stable structures were determined. Density functional theory is used in the solution of multi-electron systems. Results: Mn, Fe, FeMn atomic and atomic clustered structures of transition metals of MoSe2 monolayer were examined by generalized gradient approach using density functional theory. The changes in the properties of the resulting stable structures were examined and the differences in the magnetic properties were shown. In addition, it was determined how stable structures determined according to their holding energies change in different atoms. Conclusion: The results of the study showed that the methods used and the potentials were appropriate when compared with similar literature studies. In addition, the results showed that the theory used was suitable for the semiconductor and transition metals studied.

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Investigation of and adsorption on (n=2–15, 18, 22, 24) clusters by using density functional theory

Cited by 10 publications

References 32 publications

Nickel Family Metal Clusters for Catalytic Hydrogenation Processes

Nickel Family Metal Clusters for Catalytic Hydrogenation Processes

Density Functional Study of Molecular Hydrogen Adsorption on Small Gold–Copper Binary Clusters

MoSe2 Tek Tabakasının Fe-Mn Atomları ve FeMn Nanoatom Kümesi İle Etkileşmesi

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