密度泛函理论对AunSc3(n=1—7)团簇结构和性质的研究

葛桂贤; 闫红霞; 井群; 张建军

doi:10.7498/aps.60.033101

摘要

采用密度泛函理论中的广义梯度近似(GGA)对Au n Sc3(n=1—7)团簇的几何构型进行优化,并对能量、频率和电子性质进行了计算.结果表明,与纯金团簇相比,AunSc3 较早出现了立体结构,三角双锥结构的Au2Sc3是AunSc3(n>2)团簇生长的基元;Sc原子的掺杂提高了增强了Au

关键词:

Geometric structures of Aun Sc3 (n=1—7) clusters are optimized by using the generalized gradient approximation (GGA) density functional theory. Energy, vibrational frequency and electronic properties have been calculated. The 3D structure of AunSc appears earlier than that of Aun. The triangle bipyramid structure of Au2Sc3 is a building block for larger AunSc3 of n≤7. Furthermore, the investigation on the second-order difference shows that the clusters with even Au atoms have enhanced stabilities, which may be due to the electron shell effects.

Keywords:

作者及机构信息

1.
生态物理实验室,石河子大学师范学院物理系,石河子 832003

基金项目: 石河子大学高层次人才启动基金(批准号:RCZX200747)资助的课题.

Authors and contacts

1.
Key Laboratory of Ecophysics and Department of Physics, Normal College, Shihezi University, Shehezi 832003, China

参考文献

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施引文献

[1]	Wang H Y, Li C Y, Tang Y J, Zhu Z H 2004 Chin. Phys. 13 677
[2]	Man H P, Wang H Y, Ni Y, Xu G L, Ma M Z, Zhu Z H, Tang Y J 2004 Acta Phys. Sin. 53 1766 (in Chinese) [毛华平、王红艳、倪羽、徐国亮、马美仲、朱正和、唐永建 2004 物理学报 53 1766]
[3]	Li X B, Wang H Y, Tang Y J, Xu G L, Man H P, Li Z Y, Zhu Z H 2004 Chin. J. Atom. Mol. Phys. 21 388 (in Chinese) [李喜波、王红艳、唐永建、徐国亮、毛华平、李朝阳、朱正和 2004 原子与分子物理学报 21 388]
[4]	Bouwen W, Vanhoutte F, Despa F, Bouckaert S, Neukermans S, Kuhn L T, Weidele H, Lievens P, Silverans R E 1999 Chem. Phys. Lett. 314 227
[5]	Sanchez A, Abbet S, Heiz U, Schneider W D, Hakkinen H, Barnett R N, Landman U 1999 J. Phys. Chem. A 103 9573
[6]	Guo J J, Yang J X, Die D 2009 J. Mole. Struc.:THEOCHEM 896 1
[7]	Guo J J, Yang J X, Die D 2008 Phys. B 403 4033
[8]	Die D, Kuang X Y, Guo J J, Zheng B X 2009 J. Mole. Struc.:THEOCHEM 902 54
[9]	Guo J J, Shi J, Yang J X, Die D 2007 Phys. B 393 363
[10]	Guo J J, Shi J, Yang J X, Die D 2005 Phys. B 367 158
[11]	Bravo-Péreza G, Garzón Ignacio L 2002 J. Mole. Struc.:THEOCHEM 619 79
[12]	Hiromasa T, Sevn N, Janssens E, Silverans R E, Lievens P 2003 J. Chem. Phys. 119 7114
[13]	Yuan D W, Wang Y, Zeng Z 2005 J. Chem. Phys. 122 114310
[14]	Wang H Y, Li X B, Tang Y J, Shen X H, Wang Z Y, Zhu Z H 2005 Acta Phys. Sin. 54 3565 (in Chinese) [王红艳、李喜波、唐永建、谌晓洪、王朝阳、朱正和 2005 物理学报 54 3565]
[15]	Mao H P, Wang H Y, Zhu Z H, Tang Y J 2006 Acta Phys. Sin. 55 4542 (in Chinese) [毛华平、王红艳、朱正和、唐永建 2006 物理学报 55 4542]
[16]	Neukermans S, Janssens E, Tanaka H, Silverans R E, Lievens P 2003 Phys. Rev. Lett. 90 033401
[17]	Janssens E, Tanaka H, Neukermans S, Silverans R E, Lievens P 2004 Phys. Rev. B 69 085402
[18]	Delley B 2000 J. Chem. Phys. 113 7756
[19]	Becke A D 1998 J. Chem. Phys. 88 1053
[20]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[21]	CRC Handbook of Chemistry and Physics, 55th ed., edited by R. C. Weast CRC Press, Cleveland, OH, 1974
[22]	American Institute of Physics Handbook McGraw-Hill, New York, 1972
[23]	Moskovits M, DiLella D P, Limm W J 1984 J. Chem. Phys. 80 626
[24]	Gingerich K A 1980 Faraday Symp. Chem. Soc. 14 109
[25]	Wu Z J 2005 Chem. Phys. Lett. 406 24
[26]	Wang J L, Wang G H, and Zhao J J 2002 Phys. Rev. B 66 035418

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