Structure and magnetic properties of Os_n(n= 11 ∼ 22) clusters

Abstract

Structure and magnetic properties of Os n (n = 11 ∼ 22) clusters * Zhang Xiu-Rong(张秀荣) a) † , Zhang Fu-Xing(张福星) b) , Chen Chen(陈 晨) b) , and Yuan Ai-Hua(袁爱华) c)

Structure stability and magnetic properties of Os n B (n = 11–20) clusters‡

“…However, for Os 18 B, Os 19 B and Os 20 B clusters, the cage-like geometries are more stable than others. This conclusion is consistent with the Os n cluster variation trend in the study by Zhang et al 17 From figure 3, we can easily find that the average binding energies of B-doped osmium clusters are larger than those of the pure osmium clusters with the same size. This indicates that the doping of B atom would increase the stability of osmium clusters.…”

“…The conclusion that Os 12 B, Os 15 B, Os 17 B and Os 19 B possess better stabilities than their neighbours has been confirmed once again. However, from the study by Zhang et al 17 we know that when n = 12, 14, 16 and 18, the Os n clusters have relatively high stabilities. This means when B atom replaces one Os atom in pure Os clusters, the stabilities variation trend will be changed more or less.…”

“…For the purpose of comparison, we investigated the Os n clusters 17 from n = 11 to 22 by using the spin-unrestricted DFT as described in Section 2. The lowest energy structures of Os n (n = 11-22) clusters are shown in figure 2 in the study by Zhang et al 17 As shown in figure 1, the lowest energy structures of Os 11 B and Os 12 B clusters are based on the trigonal prism, which is the lowest energy structure of Os 12 cluster. Compared with the lowest energy structure of Os 12 cluster, the symmetry C s .…”

“…In order to find some particular properties of doping Os clusters, our research group have studied the Os n (n = 11-22) clusters, (Os n N) 0,± (n = 1-6) and (OsB) n (n = 1-6) clusters by the density functional theory (DFT). [17][18][19] However, there is hardly any research about Os n B( n = 11-20) clusters. In this paper, based on the research of Os n (n = 11-22) clusters, we performed first-principles calculations to investigate the structure, stability, electronic property and magnetic property of Os n B(n = 11 -20) clusters.…”

Structures and electronic properties of $$\hbox {W}_{m}\hbox {Cu}_{n}\,(n + m \le 7)$$ W m Cu n ( n + m ≤ 7 ) clusters

“…Atom clusters, acting as an intermediate state between single atom and bulk materials, have been studied physically and chemically on their unique properties for the characters like large specific surface and catalytic activity which are applicable to the use of hydrogen storage, photoabsorption material and catalysts in the electron transfer reduction, etc. [1][2][3][4][5][6]. For common transition-metal clusters, incomplete d shells dominate their properties [7].…”