Density Functional Theory Study of the Structural and Spectrum Properties for PdSin(n=1—15) Clusters†

doi:10.7503/cjcu20160349

Abstract

Abstract:

The possible geometrical structure of the PdSi_n(n=1—15) clusters were optimized with density-functional theory(DFT) approach at B3LYP level, based on the crystal structure analysis by particle swarm optimization(CALYPSO). The electronic properties, infrared and Raman spectrum were also studied. The calculated results indicate that the most stable structures of PdSi_n clusters develop from planar to three-dimen-sional structure; when n≤4, vibrational frequencies are in a range of 450—500 cm^-1; when n≥5, vibrational frequencies are in a range of 50—500 cm^-1, the strong peak modes are found almost to be an breathing vibration of the Si atoms.

Key words: PdSin cluster, Density functional theory, Geometrical structure, Electronic property, Spec-troscopy

CLC Number:

O641

TrendMD:

ZHANG Yu, WANG Chong, ZHANG Shuai, LI Genquan. Density Functional Theory Study of the Structural and Spectrum Properties for PdSi_n(n=1—15) Clusters^†[J]. Chem. J. Chinese Universities, 2016, 37(12): 2260.

Figures/Tables 7

References 27

[1]	Ohara M., Koyasu K., Nakajima A., Kaya K., Chem. Phys. Lett., 2003, 371(3), 490—497
[2]	Koyasu K., Atobe J., Akutsu M., Mitsui M., Nakajima A., J. Phys. Chem. A, 2007, 111(1), 42—49
[3]	Miyazaki T., Hiura H., Kanayama T., Eur. Phys. J. D, 2003, 24(1), 241—244
[4]	Ren Z. Y., Hou R., Guo P., Gao J. K., Du G. H., Wen Z. Y., Chin. Phys. B, 2008, 17(6), 2116—2123
[5]	Ni M., Zeng Z., J. Mol. Struct.: Theochem., 2009, 910(1), 14—19
[6]	Li J. N., Pu M., Ma C. C., Tian Y., He J., Evans D. G., J. Mol. Catal A: Chem., 2012, 359, 14—20
[7]	Douglass D. C., Bucher J. P., Bloomfield L. A., Phys. Rev. B, 1992, 45(11), 6341—6344
[8]	Sun J. M., Zhao G. F., Bai Y. Z., Wang Y. X., J. At. Mol. Phys., 2012, 29(1), 67—75
	(孙建敏, 赵高峰, 白燕枝, 王渊旭. 原子与分子物理学报,2012, 29(1), 67—75)
[9]	Wang Y., Lv J., Zhu L., Ma Y., Phys. Rev. B, 2010, 82(9), 7174—7182
[10]	Wang Y., Lv J., Zhu L., Ma Y., Comput. Phys. Commun., 2012, 183(10), 2063—2070
[11]	Wang Y., Miao M. S., Lv J., Zhu L., Yin K., Liu H., Ma Y., J. Chem. Phys., 2012, 137(22), 3896—3903
[12]	Frisch M.J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Zakrzewski V. G., Montgomery J. A., Stratmann R. E., Burant J. C., Dapprich S., Millam J. M., Daniels A. D., Kudin K. N., Strain M. C., Farkas O., Tomasi J., Baron V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G. A., Ayala P. Y., Cui Q., Morokuma K., Malick D. K., Rabuck A. D., Raghava-chari K., Foresman J. B., Cioslowski J., Ortiz J. V., Stefanov B. B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., Martin R. L., Fox D. J., Keith T., Al-Laham M. A., Peng C. Y., Nanayakkara A., Gonzalez G., Challacombe M., Gill P. M. W., Johnson B., Chen W., Wong M. W., Andres J. L., Gonzalez C., HeadGordon M., Replogle E. S., Pople J. A., Gaussian 09, Revision C.01, Gaussian Inc., Wallingford CT, 2009
[13]	Huber K.P., Herzberg G., Van N. Y., Nostrand/Reinhold, 1979, 212—214
[14]	Ho J., Ervin K. M., Polak M. L., Gilles M. K., Lineberger W. C., J. Chem. Phys., 1991, 95(7), 4845—4853
[15]	Ho J., Polak M. L., Ervin K. M., Lineberger W. C., J. Chem. Phys., 1993, 99(11), 8542—8551
[16]	Auwera-Mahieu A. V., Peeters R., Mcintyre N. S., Drowart J., Trans. Faraday Soc., 1970, 66, 809—816
[17]	Wu Z. J., Su Z. M., J. Chem. Phys., 2006, 124(18), 471—484
[18]	Hossain D., Pittman C. U., Gwaltney S. R., Chem. Phys. Lett., 2008, 451(1), 93—97
[19]	Qin W., Lu W. C., Zhao L. Z., Zang Q. J., Wang C. Z., Ho K. M., J. Phys. Condens. Matter., 2009, 21(45), 1484—1489
[20]	Wang J., Zhao J., Ma L., Wang B., Wang G., Phys. Lett. A, 2007, 367(4), 335—344
[21]	Li J. R., Yao C. H., Mu Y. W., Wan J. G., Han M., J. Mol. Struct.: Theochem., 2009, 916(1), 139—146
[22]	Xia X. X., Hermann A., Kuang X. Y., Jin Y. Y., Lu C., Xing X. D., J. Phys. Chem. C, 2015, 120(1), 677—684
[23]	Gong J., Cao H. Y., Li S. M., Tang Q., Yang Y. J., Zheng X. F., Chem. J. Chinese Universities, 2014, 35(6), 1267—1276
	(宫健, 曹洪玉, 李慎敏, 唐乾, 杨彦杰, 郑学仿. 高等学校化学学报,2014, 35(6), 1267—1276)
[24]	Jin Y., Maroulis G., Kuang X. Y., Ding L. P., Lu C., Wang J. J., Lv J., Zhang C. Z., Ju M., Phys. Chem. Chem. Phys., 2015, 17(20), 13590—13597
[25]	Ding L. P., Zhang F. H., Zhu Y. S., Lu C., Kuang X. Y., Lv J., Shao P., Sci. Rep., 2015, 5,15951
[26]	Fielicke A., Lyon J. T., Haertelt M., Meijer G., Claes P., Haeck J. D., Lievens P., J. Chem. Phys., 2009, 131(17), 2891—2899
[27]	Jaiswal S., Babar V. P., Kumar V., Phys. Rev., 2013, 88(8), 2639—2648

Cluster	NCP/e		NEC/e
Cluster	Pd	Si_n	Pd	Si_n
PdSi	-0.42	-0.42	5s^0.954d^9.465p^0.02	3s^1.903p^1.654s^0.013d^0.014p^0.01
PdSi₂	-0.14	0.07	5s^0.564d^9.495p^0.096S^0.01	3s^1.753p^2.163d^0.024p^0.01
PdSi₃	-0.09	-0.29—0.19	5s^0.424d^9.575p^0.106p^0.01	3s^1.60—1.773p^2.01—2.64
PdSi₄	-0.06	-0.07—0.09	5s^0.354d^9.565p^0.146s^0.016p^0.01	3s^1.62—1.713p^2.16—2.41
PdSi₅	-0.17	-0.14—0.17	5s^0.384d^9.555p^0.26	3s^1.58—1.693p^2.11—2.52
PdSi₆	0.23	-0.29—0.23	5s^0.434d^9.535p^0.276p^0.01	3s^1.52—1.713p^2.04—2.66
PdSi₇	-0.12	-0.27—0.17	5s^0.444d^9.555p^0.146p^0.01	3s^1.51—1.713p^2.10—2.66
PdSi₈	-0.22	-0.23—0.17	5s^0.414d^9.555p^0.276p^0.01	3s^1.44—1.693p^2.12—2.64
PdSi₉	-0.17	-0.18—0.19	5s^0.434d^9.555p^0.206p^0.01	3s^1.46—1.693p^2.13—2.67
PdSi₁₀	-0.42	-0.22—0.27	5s^0.404d^9.575p^0.475d^0.016p^0.01	3s^1.43—1.653p^2.06—2.74
PdSi₁₁	-1.94	0.01—0.41	5s^0.424d^9.535p^1.956s^0.045d^0.01	3s^1.44—1.673p^1.89—2.47
PdSi₁₂	-1.98	0.15—0.19	5s^0.404d^9.525p^2.006s^0.05d^0.01	3s^1.50—1.523p^2.28—2.30
PdSi₁₃	-1.68	0.02—0.24	5s^0.404d^9.525p^1.716s^0.045d^0.01	3s^1.41—1.693p^2.03—2.52
PdSi₁₄	-2.08	-0.11—0.38	5s^0.444d^9.615p^2.006s^0.035d^0.01	3s^1.33—1.703p^2.09—2.64
PdSi₁₅	-1.63	0.06—0.19	5s^0.424d^9.525p^1.646s^0.05	3s^1.40—1.663p^2.19—2.50

Cluster	NCP/e		NEC/e
Cluster	Pd	Si_n	Pd	Si_n
PdSi	-0.42	-0.42	5s^0.954d^9.465p^0.02	3s^1.903p^1.654s^0.013d^0.014p^0.01
PdSi₂	-0.14	0.07	5s^0.564d^9.495p^0.096S^0.01	3s^1.753p^2.163d^0.024p^0.01
PdSi₃	-0.09	-0.29—0.19	5s^0.424d^9.575p^0.106p^0.01	3s^1.60—1.773p^2.01—2.64
PdSi₄	-0.06	-0.07—0.09	5s^0.354d^9.565p^0.146s^0.016p^0.01	3s^1.62—1.713p^2.16—2.41
PdSi₅	-0.17	-0.14—0.17	5s^0.384d^9.555p^0.26	3s^1.58—1.693p^2.11—2.52
PdSi₆	0.23	-0.29—0.23	5s^0.434d^9.535p^0.276p^0.01	3s^1.52—1.713p^2.04—2.66
PdSi₇	-0.12	-0.27—0.17	5s^0.444d^9.555p^0.146p^0.01	3s^1.51—1.713p^2.10—2.66
PdSi₈	-0.22	-0.23—0.17	5s^0.414d^9.555p^0.276p^0.01	3s^1.44—1.693p^2.12—2.64
PdSi₉	-0.17	-0.18—0.19	5s^0.434d^9.555p^0.206p^0.01	3s^1.46—1.693p^2.13—2.67
PdSi₁₀	-0.42	-0.22—0.27	5s^0.404d^9.575p^0.475d^0.016p^0.01	3s^1.43—1.653p^2.06—2.74
PdSi₁₁	-1.94	0.01—0.41	5s^0.424d^9.535p^1.956s^0.045d^0.01	3s^1.44—1.673p^1.89—2.47
PdSi₁₂	-1.98	0.15—0.19	5s^0.404d^9.525p^2.006s^0.05d^0.01	3s^1.50—1.523p^2.28—2.30
PdSi₁₃	-1.68	0.02—0.24	5s^0.404d^9.525p^1.716s^0.045d^0.01	3s^1.41—1.693p^2.03—2.52
PdSi₁₄	-2.08	-0.11—0.38	5s^0.444d^9.615p^2.006s^0.035d^0.01	3s^1.33—1.703p^2.09—2.64
PdSi₁₅	-1.63	0.06—0.19	5s^0.424d^9.525p^1.646s^0.05	3s^1.40—1.663p^2.19—2.50