A density functional theory study of small bimetallic PdnAl (n =18) clusters

Wen Jun-Qing; Zhang Jian-Min; Yao Pan; Zhou Hong; Wang Jun-Fei

doi:10.7498/aps.63.113101

Abstract

Geometries, stabilities, and polarizations of PdnAl(n=18) have been calculated using the density functional theory at BPW91/LANL2DZ level. The growth pattern for different sized PdnAl(n=18)clusters is of Al-substituted Pdn+1 clusters, which shows the similar configuration of most stable Pdn+1 clusters except that of Pd6Al and Pd8Al. Geometries of ground state PdnAl(n=18) clusters keep the same structures of PdnAl clusters except that of Pd2Aland Pd6Al+. Al atoms in the ground state PdnAl and PdnAl isomers tend to occupy the most highly coordinated position. Analysis of stabilities shows that Pd4, Pd3Al and Pd3Al are more stable than other clusters. Study of polarizations shows that Pd-rich clusters have a strong nonlinear optical effect and are easy to be polarized by external electromagnetic field.

Keywords:

Authors and contacts

1.
College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China;
2.
College of Science, Xi'an Shiyou University, Xi'an 710065, China;
3.
Institute of Modern Physics, Northwest University, Xi'an 710069, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11247229, 61240028), the Science Research Program Funded by Shaanxi Provincial Education Department, China (Grant No. 2013JK0629), and the Research Training Program for College Students in Xi'an Shiyou University, China (Grant No. Z12187).

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Cited By

[1]	Efremenko I, Sheintuch M 1998 Surf. Sci. 414 148
[2]	Karabacak M, Ozcelik S, Gvenc Z B 2002 Surf. Sci. 507 636
[3]	Kruger S, Vent S, Ncörtemann F, Staufer M 2001 J. Chem. Phys. 115 2082
[4]	Schebarchov D, Hendy S C 2006 Phys. Rev. B 73 121402
[5]	Sampedro B, Crespo P, Hernando A 2003 Phys. Rev. Lett. 91 237203
[6]	Shinohara T, Sato T, Taniyama T 2003 Phys. Rev. Lett. 91 197201
[7]	Lee K 1998 Phys. Rev. B 58 2391
[8]	Moseler M, Häkkinen H, Barnett R N 2001 Phys. Rev. Lett. 86 2545
[9]	Kumar V, Kawazoe Y 2002 Phys. Rev. B 66 144413
[10]	Barretau C, Guirado-López R, Spanjaard D 2000 Phys. Rev. B 61 7781
[11]	Guo J J, Yang J X, Die D, Yu G F, Jiang G 2005 Acta Phys. Sin. 54 3571 (in Chinese) [郭建军, 杨继先, 迭东, 于桂凤, 蒋刚 2005 物理学报 54 3571]
[12]	Fang F, Jiang G, Wang H Y 2006 Acta Phys. Sin. 55 2241 (in Chinese) [方芳, 蒋刚, 王红艳 2006 物理学报 55 2241]
[13]	Zhao K, Zhang K, Wang J J, Yu J, Wu S X 2013 Acta Phys. Sin. 62 127101 (in Chinese) [赵昆, 张坤, 王家佳, 于金, 吴三械 2013 物理学报 62 127101]
[14]	Wen J Q, Zhou H, Zhang C J, Wang J F 2013 Chin. J. Comp. Phys. 30 596 (in Chinese) [温俊青, 周红, 张陈俊, 王俊锋 2013 计算物理 30 596]
[15]	Ge G X, Tang G H, Jing Q, Luo Y H 2009 Acta. Phys. Chim. Sin. 25 1195 (in Chinese) [葛桂贤, 唐光辉, 井群, 罗有华 2009 物理化学学报 25 1195]
[16]	Jin R, Chen X H 2010 Acta Phys. Sin. 59 6955 (in Chinese) [金蓉, 谌晓洪 2010 物理学报 59 6955]
[17]	Zhu J, Jin R 2008 J. At. Mol. Phys. 25 1328 (in Chinese) [朱俊, 金蓉 2008 原子与分子物理学报 25 1328]
[18]	Koyasu K, Mitsui M, Nakajima A 2002 Chem. Phys. Lett. 358 224
[19]	Guo J J, Yang J X, Die D 2005 Physica B 367 158
[20]	Guo J J, Shi J, Yang J X 2007 Physica B 393 363
[21]	Arratia P R, Hern A L 1999 Chem. Phys. Lett. 303 641
[22]	Kilimis D A, Papageorgiou D G 2010 J. Mol. Struct. (Theochem.) 939 112
[23]	Efremenko I, Sheintuch M 2005 Chem. Phys. Lett. 401 232
[24]	Tang C M, Chen S W, Zhu W H, Tao C J, Zhang A M, Gong J F, Zou H, Liu M Y, Zhu F 2012 Chin. Phys. B 21 117101
[25]	L J, Qin J P, Wu H S 2014 Acta Phys. Sin. 63 053101 (in Chinese) [吕瑾, 秦键萍, 武海顺 2014 物理学报 63 053101]
[26]	Wen J Q, Jiang Z Y, Li J Q, Cao L K, Chu S Y 2010 Int. J. Quan. Chem. 110 1368
[27]	Wen J Q, Jiang Z Y, Hou Y Q, Li J Q, Chu S Y 2010 J. Mol. Struct. (Theochem.) 949 91
[28]	Zhao G F, Zhang J, Jing Q 2007 J. Chem. Phys. 127 234312
[29]	Xiang J, Wei S H, Yan X H, You J Q, Mao Y L 2004 J. Chem. Phys. 120 4251
[30]	Guo L 2009 Comp. Mater. Sci. 45 951
[31]	Gu J B, Yang X D, Wang H Q, Li H F 2012 Chin. Phys. B 21 043102 (in Chinese)[顾建兵, 杨向东, 王怀谦, 李慧芳 2012 中国物理 21 043102]
[32]	Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[33]	Adamo C, Barone V 1998 J. Chem. Phys. 108 664
[34]	Hay P J, Wadt W R 1985 J. Chem. Phys. 82 270
[35]	Frisch M J, Trucks G W, Schlegel H B 2003 GAUSSIAN 03 (Revision A. 1) (Gaussian Inc., Pittsburgh PA)
[36]	Zhang X R, Gao C H, Wu L Q, Tang H S 2010 Acta Phys. Sin. 59 5249 (in Chinese) [张秀荣, 高从花, 吴礼清, 唐会帅 2010 物理学报 59 5249]
[37]	Qian S, Guo Xin L, Wang J J, Yu X Q, Wu S X, Yu J 2013 Acta Phys. Sin. 62 057803 (in Chinese)[钱帅, 郭新立, 王家佳, 余新泉, 吴三械, 于金 2013 物理学报 62 057803]

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Vol. 63, Issue 11 - 2014-06-05

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