Structures, stabilities, and magnetic properties of the FenAu (n= 1-12) clusters

doi:10.1088/1674-1056/25/6/063103

Abstract

The configurations, stabilities, electronic, and magnetic properties of Fe_nAu (n= 1-12) clusters are investigated systematically by using the relativistic all-electron density functional theory with the generalized gradient approximation. The substitutional effects of Au in Fe_n+1 (n= 1, 2, 4, 5, 10-12) clusters are found in optimized structures which keep the similar frameworks with the most stable Fe_n+1 clusters. And the growth way for Fe_nAu (n= 6-9) clusters is that the Au atom occupies a peripheral position of Fe_n cluster. The peaks appear respectively at n= 6 and 9 for Fe_nAu clusters and at n= 5 and 10 for Fe_n+1 clusters based on the size dependence of second-order difference of energy, implying that these clusters possess relatively high stabilities. The analysis of atomic net charge Q indicates that the charge always transfers from Fe to Au atom which causes the Au atom to be nearly non-magnetic, and the doped Au atom has little effect on the average magnetic moment of Fe atoms in Fe_nAu cluster. Finally, the total magnetic moment is reduced by 3 μ_B for each of Fe_nAu clusters except n= 3, 11, and 12 compared with for corresponding pure Fe_n+1 clusters.

Keywords: alloy clusters structures electronic properties magnetism

Received: 24 January 2016
Revised: 02 April 2016
Accepted manuscript online:

PACS:	31.15.E-
	36.40.Mr	(Spectroscopy and geometrical structure of clusters)
	36.40.Cg	(Electronic and magnetic properties of clusters)

Fund:

Project supported by the National Natural Science Foundation of China (Grant No. 21301112) and the Ph. D. Program Foundation of the Education Ministry of China (Grant No. 20131404120001).

Corresponding Authors: Jin Lü
E-mail: lvjin_sxnu@163.com

Cite this article:

Jin Lü(吕瑾), Jiang-Yan Zhang(张江燕), Rui-Rui Liang(梁瑞瑞), Hai-Shun Wu(武海顺) Structures, stabilities, and magnetic properties of the Fe_nAu (n= 1-12) clusters 2016 Chin. Phys. B 25 063103

[1]	Montano P A and Shenoy G K 1980 Solid State Commun. 35 53
[2]	Purdum H, Montano P A, Shenoy G K and Morrison T 1982 Phys. Rev. B 25 4412
[3]	Rohlfing E A, Cox D M, Kaldor A and Johnson K H 1984 J. Chem. Phys. 81 3846
[4]	Cox D M, Trevor D J, Whetten R L, Rohlfing E A and Kaldor A 1985 Phys. Rev. B 32 7290
[5]	Sakurai M, Watanabe K, Sumiyama K and Suzuki K 1999 J. Chem. Phys. 111 235
[6]	Cheng Z D, Ling T and Zhu J 2010 Chin. Phys. B 19 057101
[7]	Rollmann G, Entel P and Sahoo S 2006 Comput. Mater. Sci. 35 275
[8]	Diéguez O, Alemany M M G, Rey C, Ordejón P and Gallego L J 2001 Phys. Rev. B 63 205407
[9]	Gutsev G L and Bauschlicher C W 2003 J. Phys. Chem. A 107 7013
[10]	Yu S, Chen S, Zhang W, Yu L and Yin Y 2007 Chem. Phys. Lett. 446 217
[11]	Ma Q M, Xie Z, Wang J, Liu Y and Li Y C 2007 Solid State Commun. 142 114
[12]	Gutsev G L, Weatherford C A, Jena P, Johnson E and Ramachandran B R 2012 J. Phys. Chem. A 116 10218
[13]	Kim E, Mohrland A, Weck P F, Pang T, Czerwinski K R and Tománek D 2014 Chem. Phys. Lett. 613 59
[14]	Yuan H K, Chen H, Kuang A L, Tian C L and Wang J Z 2013 J. Chem. Phys. 139 034314
[15]	Whetten R L, Cox D M, Trevor D J and Kaldor A 1985 Phys. Rev. Lett. 54 1494
[16]	Schnabel P and Irion M P 1992 Ber. Bunsenges Phys. Chem. 96 1101
[17]	Griffin J B and Armentrout P B 1997 J. Chem. Phys. 106 4448
[18]	Lian L, Su C X and Armentrout P B 1992 J. Chem. Phys. 97 4072
[19]	Schnabel P, Irion M P and Weil K G 1991 J. Phys. Chem. 95 9688
[20]	Schnabel P, Weil K G and Irion M P 1992 Angew. Chem. Int. Ed. Engl. 31 636
[21]	Gehret O and Irion M P 1996 Chem. Phys. Lett. 254 379
[22]	McCarthy J R and Weissleder R 2008 Adv. Drug Deliv. Rev. 60 1241
[23]	Mornet S, Vasseur S, Grasset F and Duguet E 2004 J. Mater. Chem. 14 2161
[24]	Laurent S, Forge D, Port M, Roch A, Robic C, Elst L V and Muller R N 2008 Chem. Rev. 108 2064
[25]	De H S, Krishnamurty S and Pal S 2010 J. Phys. Chem. C 114 6690
[26]	Baishya S and Deka R C 2012 Comput. Theor. Chem. 1002 1
[27]	Manzoor D, Pal S and Krishnamurty S 2013 J. Phys. Chem. C 117 20982
[28]	Corti C W, Holliday R J and Thompson D T 2005 Appl. Catal., A Gen. 291 253
[29]	Service R F 2004 Science 306 2035
[30]	Sun Q, Wang Q, Rao B K and Jena P 2004 Phys. Rev. Lett. 93 186803
[31]	Wang Y J, Wang C Y and Wang S Y 2011 Chin. Phys. B 20 036801
[32]	Liu H L, Hou P, Zhang W X, Kim Y K and Wu J H 2010 Nanotechnology 21 335602
[33]	Sun Q, Kandalam A K, Wang Q, Jena P, Kawazoe Y and Marquez M 2006 Phys. Rev. B 73 134409
[34]	Wijaya A, Brown K A, Alper J D and Hamad-Schifferli K 2007 J. Magn. Magn. Mater. 309 15
[35]	Gorshunov B, Kaiser S, Zhukova E S, Prokhorov A S, Hesselberth M B S, Aarts J, Nieuwenhuys G J and Dressel M 2009 Phys. Rev. B 79 054203
[36]	Wilhelm F, Poulopoulos P, Kapaklis V, Kappler J P, Jaouen N, Rogalev A, Yaresko A N and Politis C 2008 Phys. Rev. B 77 224414
[37]	Crespo P, García M A, Pinel E F, Multigner M, Alcántara D, Fuente J M, Penadés S and Hernando A 2006 Phys. Rev. Lett. 97 177203
[38]	Sternik M and Parlinski K 2007 Phys. Rev. B 75 212406
[39]	Die D, Kuang X Y, Guo J J and Zheng B X 2009 J. Mol. Struc: Theochem. 902 54
[40]	Zhang M, He L M, Zhao L X, Feng X J and Luo Y H 2009 J. Phys. Chem. C 113 6491
[41]	Torres M B 2005 Phys. Rev. B 71 155412
[42]	Yang A, Fa W and Dong J M 2010 J. Phys. Chem. A 114 4031
[43]	Wang L M, Bai J, Lechtken A, Huang W, Schooss D, Kappes M M, Zeng X C and Wang L S 2009 Phys. Rev. B 79 033413
[44]	Die D, Kuang X Y, Zhu B and Guo J J 2011 Physica B 406 3160
[45]	Die D, Kuang X Y, Guo J J and Zheng B X 2010 Physica A 389 5216
[46]	Tanaka H, Neukermans S, Janssens E, Silverans R E and Lievens P 2003 J. Chem. Phys. 119 7115
[47]	Wang Q, Sun Q, Jena P and Kawazoe Y 2010 Phys. Chem. Chem. Phys. 12 1493
[48]	Delley B 1990 J. Chem. Phys. 92 508
[49]	Delley B 2000 J. Chem. Phys. 113 7756
[50]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[51]	Delley B 1998 Int. J. Quantum Chem. 69 423
[52]	Song W, Lu W C, Wang C Z and Ho K M 2011 Comput. Theor. Chem. 978 41
[53]	Datta S, Kabir M, Ganguly S, Sanyal B, Saha-Dasgupta T and Mookerjee A 2007 Phys. Rev. B 76 014429
[54]	Kabir M and Mookerjee A 2006 Phys. Rev. B 73 224439
[55]	Wang J L 2007 Phys. Rev. B 75 155422
[56]	Shen N F, Wang J L and L Y Zhu 2008 Chem. Phys. Lett. 467 114
[57]	Wu P, Yuan L F and Yang J L 2008 J. Phys. Chem. A 112 12320
[58]	Tian F Y, Jing Q and Wang Y X 2008 Phys. Rev. A 77 013202
[59]	Wang B R, Ma Q M, Liu Y and Li Y C 2009 Solid State Comm. 149 210
[60]	Ma Q M, Xie Z, Wang B R, Liu Y and Li Y C 2011 Solid State Comm. 151 806
[61]	Liang R R, Lv J and Wu H S 2014 Eur. Phys. J. D 68 187
[62]	Aghajani M, Hashemifar S J and Akbarzadeh H 2014 Physica E 62 64
[63]	Zhang Y, Duan Y N, Zhang J M and Xu K W 2011 J. Magn. Magn. Mater. 323 842
[64]	Chittari B L and Kumar V 2015 Phys. Rev. B 92 125442
[65]	Zhao G F, Zhang J and Jing Q 2007 J. Chem. Phys. 127 234312
[66]	Lv J, Wang Y C, Zhu L and Ma Y M 2012 J. Chem. Phys. 137 084104
[67]	Zhang M, Zhang H, Zhao L, Li Y and Luo Y 2012 J. Phys. Chem. A 116 1493
[68]	Weast R C 1974 CRC Handbook of Chemistry and Physics (Cleveland: CRC Press)
[69]	Ho J, Ervin K M and Lineberger W C 1990 J. Chem. Phys. 93 6987
[70]	Brucat P J, Zheng L S, Pettiette C L, Yang S and Smalley R E 1986 J. Chem. Phys. 84 3078
[71]	Moskowits M and DiLella D P 1980 J. Chem. Phys. 73 4917
[72]	Ferrando R, Jellinek J and Johnston R L 2008 Chem. Rev. 108 845
[73]	Lu Q L, Zhu L Z, Ma L andWang G H 2005 Chem. Phys. Lett. 407 176
[74]	Wang J L,Wang G H, Chen X S, Lu Wand Zhao J J 2002 Phys. Rev. B 66 014419
[75]	Vitos L, Ruban A V, Skriver H L and Koll´ar J 1998 Surf. Sci. 411 186
[76]	Kittel C 2005 Introduction to Solid State Physics, 8th edn. (New York: Wiley)
[77]	Wang M, Huang X, Du Z and Li Y 2009 Chem. Phys. Lett. 480 258
[78]	Zope R R and Baruah T 2001 Phys. Rev. A 64 53202
[79]	Li S F and Gong X G 2006 Phys. Rev. B 74 045432
[80]	Wang X, Cao Z X, Lu X, Lin M H and Zhang Q E 2005 J. Chem. Phys. 123 064315
[81]	Lv J, Zhang F Q, Xu X H and Wu H S 2009 Chem. Phys. 363 65
[82]	Venkataramanan N S, Sahara R, Mizuseki H and Y Kawazoe 2010 J. Phys. Chem. A 114 5049
[83]	Alonso J A 2000 Chem. Rev. 100 637
[84]	Yuan H K, H Chen, Kuang A L, Ahmed A S and Xiong Z H 2007 Phys. Rev. B 75 174412
[85]	Zhang G W, Feng Y P and Ong C K 1996 Z. Phys. D 38 241
[86]	Duan H M and Zheng Q Q 2001 Phys. Lett. A 280 333

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Structures, stabilities, and magnetic properties of the FenAu (n= 1-12) clusters

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Structures, stabilities, and magnetic properties of the Fe_nAu (n= 1-12) clusters