dorsal/arxiv
View SchemaStructural and energetic properties of nickel clusters: $2 \le N \le 150$
| Authors | V. G. Grigoryan, M. Springborg |
|---|---|
| Categories | |
| ArXiv ID | physics/0410010 |
| URL | https://arxiv.org/abs/physics/0410010 |
| DOI | 10.1103/PhysRevB.70.205415 |
Abstract
The four most stable structures of Ni$_N$ clusters with $N$ from 2 to 150 have been determined using a combination of the embedded-atom method in the version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton} method, and our own {\it Aufbau/Abbau} method. A systematic study of energetics, structure, growth, and stability of also larger clusters has been carried through without more or less severe assumptions on the initial geometries in the structure optimization, on the symmetry, or on bond lengths. It is shown that cluster growth is predominantly icosahedral with $islands$ of {\it fcc}, {\it tetrahedral} and {\it decahedral} growth. For the first time in unbiased computations it is found that Ni$_{147}$ is the multilayer (third Mackay) icosahedron. Further, we point to an enhanced ability of {\it fcc} clusters to compete with the icosahedral and decahedral structures in the vicinity of N=79. In addition, it is shown that conversion from the {\it hcp}/anti-Mackay kind of icosahedral growth to the {\it fcc}/Mackay one occurs within a transition layer including several cluster sizes. Moreover, we present and apply different analytical tools in studying structural and energetic properties of such a large class of clusters. These include means for identifying the overall shape, the occurrence of atomic shells, the similarity of the clusters with, e.g., fragments of the {\it fcc} crystal or of a large icosahedral cluster, and a way of analysing whether the $N$-atom cluster can be considered constructed from the $(N-1)$-atom one by adding an extra atom. In addition, we compare in detail with results from chemical-probe experiment. Maybe the most central result is that first for clusters with $N$ above 80 general trends can be identified.
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"abstract": "The four most stable structures of Ni$_N$ clusters with $N$ from 2 to 150\nhave been determined using a combination of the embedded-atom method in the\nversion of Daw, Baskes and Foiles, the {\\it variable metric/quasi-Newton}\nmethod, and our own {\\it Aufbau/Abbau} method. A systematic study of\nenergetics, structure, growth, and stability of also larger clusters has been\ncarried through without more or less severe assumptions on the initial\ngeometries in the structure optimization, on the symmetry, or on bond lengths.\nIt is shown that cluster growth is predominantly icosahedral with $islands$ of\n{\\it fcc}, {\\it tetrahedral} and {\\it decahedral} growth. For the first time in\nunbiased computations it is found that Ni$_{147}$ is the multilayer (third\nMackay) icosahedron. Further, we point to an enhanced ability of {\\it fcc}\nclusters to compete with the icosahedral and decahedral structures in the\nvicinity of N=79. In addition, it is shown that conversion from the {\\it\nhcp}/anti-Mackay kind of icosahedral growth to the {\\it fcc}/Mackay one occurs\nwithin a transition layer including several cluster sizes. Moreover, we present\nand apply different analytical tools in studying structural and energetic\nproperties of such a large class of clusters. These include means for\nidentifying the overall shape, the occurrence of atomic shells, the similarity\nof the clusters with, e.g., fragments of the {\\it fcc} crystal or of a large\nicosahedral cluster, and a way of analysing whether the $N$-atom cluster can be\nconsidered constructed from the $(N-1)$-atom one by adding an extra atom. In\naddition, we compare in detail with results from chemical-probe experiment.\nMaybe the most central result is that first for clusters with $N$ above 80\ngeneral trends can be identified.",
"arxiv_id": "physics/0410010",
"authors": [
"V. G. Grigoryan",
"M. Springborg"
],
"categories": [
"physics.atm-clus",
"physics.chem-ph"
],
"doi": "10.1103/PhysRevB.70.205415",
"title": "Structural and energetic properties of nickel clusters: $2 \\le N \\le 150$",
"url": "https://arxiv.org/abs/physics/0410010"
},
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