|
|
Chiral structures and tunable magnetic moments in 3d transition metal doped Pt6 clusters |
Zhang Xiu-Rong (张秀荣)a, Yang Xing (杨星)b, Ding Xun-Lei (丁迅雷)c |
a School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, China; b School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China; c Beijing National Laboratory for Molecular Sciences (BNLMS), State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China |
|
|
Abstract The structural, electronic, and magnetic properties of transition metal doped platinum clusters MPt6 (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) are systematically studied by using the relativistic all-electron density functional theory with the generalized gradient approximation. Most of the doped clusters show larger binding energies than the pure Pt7 cluster, which indicates that the doping of the transition metal atom can stabilize the pure platinum cluster. The results of highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps suggest that the doped clusters can have higher chemical activities than the pure Pt7 cluster. The magnetism calculations demonstrate that the variation range of the magnetic moments of the MPt6 clusters is from 0 μB to 7 μB, revealing that the MPt6 clusters have the potential utility in designing new spintronic nanomaterials with tunable magnetic properties.
|
Received: 02 February 2012
Revised: 31 March 2012
Accepted manuscript online:
|
PACS:
|
36.40.Cg
|
(Electronic and magnetic properties of clusters)
|
|
61.46.-w
|
(Structure of nanoscale materials)
|
|
71.15.Mb
|
(Density functional theory, local density approximation, gradient and other corrections)
|
|
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51072072) and the Jiangsu Provincial Natural Science Foundation, China (Grant No. BK2010343). |
Corresponding Authors:
Zhang Xiu-Rong
E-mail: zh4403701@126.com
|
Cite this article:
Zhang Xiu-Rong (张秀荣), Yang Xing (杨星), Ding Xun-Lei (丁迅雷) Chiral structures and tunable magnetic moments in 3d transition metal doped Pt6 clusters 2012 Chin. Phys. B 21 093601
|
[1] |
Bashyam R and Zelenay P 2006 Nature 443 63
|
[2] |
Gasteiger H A and Nenad M 2009 Science 324 48
|
[3] |
Zhang J J, Bing Y H, Liu H S, Zhang L and Ghosh D 2010 Chem. Soc. Rev. 39 2184
|
[4] |
Mun B S, Watanabe M, Rossi M, Stamenkovic V, Markovic N M and Ross J 2005 J. Chem. Phys. 123 204717
|
[5] |
Lee Y S, Rhee J Y, Whang C N and Lee Y P 2003 Phys. Rev. B 68 235111
|
[6] |
Toda T, Igarashi H, Uchida H and Watanabe M 1999 J. Electrochem. Soc. 146 3750
|
[7] |
Antolini E, Passos R R and Ticianelli E A 2002 Electrochim. Acta 48 263
|
[8] |
Xiong L and Manthiram A 2004 Electrochim. Acta 49 4163
|
[9] |
Yano H, Kataoka M, Yamashita H, Uchida H and Watanabe M 2007 Langmuir 23 6438
|
[10] |
Koh S, Leisch J, Toney M F and Strasser P 2007 J. Phys. Chem. C 111 3744
|
[11] |
Stamenkovic V, Mun B S, Mayrhofer K J J, Ross P N, Markovic N M, Rossmeisl J, Greeley J and Noskov J K 2006 Angew. Chem. Int. Ed. 45 2897
|
[12] |
Noskov J K, Rossmeisl J, Logadottir A, Lindqvist L, Kitchin J R, Bligaard T and Jónsson H 2004 J. Phys. Chem. B 108 17886
|
[13] |
Yao C F, Zhuang L, Cao Y L, Ai X P and Yang H X 2008 Int. J. Hydrogen Energy 33 2462
|
[14] |
Antolini E, Salgado J R C and Gonzalez E R 2006 J. Power Sources 160 957
|
[15] |
Xiong L and Manthiram A 2005 J. Electrochem. Soc. 152 A697
|
[16] |
Xiong L and Manthiram A 2004 J. Mater. Chem. 14 1454
|
[17] |
Wang M, Huang X W, Du Z L and Li Y C 2009 Chem. Phys. Lett. 480 258
|
[18] |
Zhang M, He L M, Zhao L X, Feng X J and Luo Y H 2009 J. Phys. Chem. C 113 6491
|
[19] |
Nie A H, Wu J P, Zhou C G, Yao S J, Luo C, Forrey R C and Cheng H S 2007 Int. J. Quan. Chem. 107 219
|
[20] |
Tian W Q, Ge M F, Sahu B R, Wang D X, Yamada T and Mashiko S 2004 J. Phys. Chem. A 108 3086
|
[21] |
Ordejón P, Artacho E and Soler J M 1996 Phys. Rev. B 53 R10441
|
[22] |
Sánchez-Portal D, Ordejón P, Artacho E and Soler J M 1997 Int. J. Quantum. Chem. 65 453
|
[23] |
Delley B 1990 J. Chem. Phys. 92 508
|
[24] |
Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
|
[25] |
Pulay P 1980 Chem. Phys. Lett. 73 393
|
[26] |
Airola M B and Morse M D 2002 J. Chem. Phys. 116 1313
|
[27] |
Fabbi J C, Langenberg J D, Costello Q D, Morse M D and Karlsson L 2001 J. Chem. Phys. 115 7543
|
[28] |
Taylor S, Lemire G W, Hamrick Y M, Fu Z and Morse M D 1988 J. Chem. Phys. 89 5517
|
No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|