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Low-Energy Isomer Identification, Structural Evolution, and Magnetic Properties in Manganese-Doped Gold Clusters MnAun (n=1-16)
Zhang, M; Zhang, HY; Zhao LN(赵丽娜); Zhao, LN; Li, Y; Luo, YH
2012
发表期刊JOURNAL OF PHYSICAL CHEMISTRY A
卷号116期号:6页码:1493-1502
摘要The size-dependent electronic, structural, and. magnetic properties of Mn-doped gold clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. A number of new isomers are obtained for neutral MnAun (n = 1-16) dusters to probe the structural evolution. The two-dimensional (2D) to three-dimensional (3D) transition occurs in the size range n = 7-10 with manifest structure competitions. From size n = 13 to n = 16, the MnAun prefers a gold cage structure with Mn atom locating at the center. The relative stabilities of the ground-state MnAun dusters show a pronounced odd-even oscillation with the number of Au atoms. The magnetic moments of MnAun dusters vary from 3 mu(B) to 6 mu(B) with the different duster size, suggesting that nonmagnetic Au-n dusters can serve as a flexible host to tailor the dopant's magnetism, which has potential applications in new nanomaterials with tunable magnetic properties.
学科领域Chemistry; Physics
DOI10.1021/jp2094406
收录类别SCI
WOS记录号WOS:000300277700001
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被引频次:22[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224142
专题多学科研究中心
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GB/T 7714
Zhang, M,Zhang, HY,Zhao LN,et al. Low-Energy Isomer Identification, Structural Evolution, and Magnetic Properties in Manganese-Doped Gold Clusters MnAun (n=1-16)[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2012,116(6):1493-1502.
APA Zhang, M,Zhang, HY,赵丽娜,Zhao, LN,Li, Y,&Luo, YH.(2012).Low-Energy Isomer Identification, Structural Evolution, and Magnetic Properties in Manganese-Doped Gold Clusters MnAun (n=1-16).JOURNAL OF PHYSICAL CHEMISTRY A,116(6),1493-1502.
MLA Zhang, M,et al."Low-Energy Isomer Identification, Structural Evolution, and Magnetic Properties in Manganese-Doped Gold Clusters MnAun (n=1-16)".JOURNAL OF PHYSICAL CHEMISTRY A 116.6(2012):1493-1502.
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