银团簇电磁性质的研究
摘要
团簇研究的最重要意义在于各种特殊性质的应用,银团簇在各个领域中都具有重要的应用价值。本文首先采用密度泛函理论,应用计算程序VASP优化了Agn(n=2-19)团簇的基态结构,并给出了能隙、结合能和对称性等结构参数。在此基础上,本文又进行了两部分计算。
第一部分,采用FEFF8程序对Agn(n=2-19) X射线近边吸收谱进行了计算。通过比较发现,K、L1、L2、L3边吸收谱有所不同,反映允许的跃迁不同,与电偶极跃迁规则一致。另外,通过比较Ag13的X射线吸收谱发现,处于同一结构不同位置的原子的吸收谱也不一样,谱线波动比较大的对应团簇中心的原子,波动较小的谱线对应团簇外层的原子。
第二部分,对Agn团簇的磁矩进行了计算。计算结果显示当n<13时,n为偶数Agn没有磁矩,n为奇数Agn有磁矩。n=13时,Agn的磁矩最大,因为Ag13结构高度对称,电子转移较多;n>13时,n为偶数时Agn也有磁矩,这与团簇的结构有关。
As a transition metal clusters, Ag clusters have some unexpected properties. These properties have been widely used in physics, chemistry, materials and other fields. The structure of the clusters greatly affects their properties, but the present experimental conditions were not able to determine the micro-cluster structures, now the information of clusters’structure can only be derived from theoretical calculations. To solve these problem, the VASP procedures were used to calculate their structure by us. First of all,we calculate the structure, energy gap and the vertical ionization energy of Agn (n=2-6) through VASP procedures, compared with the theoretical calculation results and experimental data in published literature. We found the calculation results in this article are in good agreement with the literature, which verify the correctness of calculations.
Then this article optimized Agn(n = 2-19) clusters structure with VASP in the relativistic core potential approximation ,using density functional theory methods. We calculate energy, energy gap of Agn (n = 2-19) clusters on those ground state structure. By comparison, we found that there was no peak before white line, which is due to K edge is corresponding to the electrons transition from 1 s to 2 s. According to transition selection rule, only P-state can transition to the S state. But the lowest empty state in transition-metal is d state. So transition is not allowed before the white line. However, the L2 and L3 are respectively corresponding to 2P1/2, 2P3/2 transition. In addition to S-state, there is D-state transition, it is allowed transition before the adsorption edge peak, so there is adsorption peak.
Furthermore, this article also compares three atoms’XANES in the structure of Ag13, the adsorption spectra of atomic is different. The vibration intensity in XANES of the center atom has relatively large vibration intensity. But vibration intensity of the edge atom is light. Using this method, we can determine the surrounding information of the absorption atom in the clusters.
Finally, magnetic moment of Ag clusters is also calculated in this article. According to results, Agn (n =2-12): when n is even, the average atom magnetic moment is 0; when n is odd, the average atom magnetic moment is gradually reduced. Because of fact that there is a s electron in Ag atom, when n is an even number there are even s electrons, spin angle momentum coupling is 0, there is no magnetic moment of clusters. When n is odd, there are odd s electrons, spin angle momentum coupling is not 0, clusters have magnetic moment. But when n =13, the average magnetic moment is the largest. Because the structure is icosahedral, which is high degree of symmetry. When n is between 13 and 19 except 18, the even clusters have magnetic moment. This structure has a central atom, which has the higher coordination number. The orbital overlap between the 4d orbit of the central atom and the outer 4d orbit increase. Therefore, the 4d low-energy electron transfer from the outer layer of atoms to the center. Then uncouple electrons of the outer layer atoms are increased, so magnetic moment increases . But when n> 13, the even-numbered clusters also have magnetic moment. Because we add an atom on the previous structure to get the structures of Agn(n = 13-17). So the even clusters also have magnetic moment. But there is a central atom, or two at this time, and the structure of clusters is not very symmetrical so the magnetic moment of clusters decreases.
第一部分,采用FEFF8程序对Agn(n=2-19) X射线近边吸收谱进行了计算。通过比较发现,K、L1、L2、L3边吸收谱有所不同,反映允许的跃迁不同,与电偶极跃迁规则一致。另外,通过比较Ag13的X射线吸收谱发现,处于同一结构不同位置的原子的吸收谱也不一样,谱线波动比较大的对应团簇中心的原子,波动较小的谱线对应团簇外层的原子。
第二部分,对Agn团簇的磁矩进行了计算。计算结果显示当n<13时,n为偶数Agn没有磁矩,n为奇数Agn有磁矩。n=13时,Agn的磁矩最大,因为Ag13结构高度对称,电子转移较多;n>13时,n为偶数时Agn也有磁矩,这与团簇的结构有关。
As a transition metal clusters, Ag clusters have some unexpected properties. These properties have been widely used in physics, chemistry, materials and other fields. The structure of the clusters greatly affects their properties, but the present experimental conditions were not able to determine the micro-cluster structures, now the information of clusters’structure can only be derived from theoretical calculations. To solve these problem, the VASP procedures were used to calculate their structure by us. First of all,we calculate the structure, energy gap and the vertical ionization energy of Agn (n=2-6) through VASP procedures, compared with the theoretical calculation results and experimental data in published literature. We found the calculation results in this article are in good agreement with the literature, which verify the correctness of calculations.
Then this article optimized Agn(n = 2-19) clusters structure with VASP in the relativistic core potential approximation ,using density functional theory methods. We calculate energy, energy gap of Agn (n = 2-19) clusters on those ground state structure. By comparison, we found that there was no peak before white line, which is due to K edge is corresponding to the electrons transition from 1 s to 2 s. According to transition selection rule, only P-state can transition to the S state. But the lowest empty state in transition-metal is d state. So transition is not allowed before the white line. However, the L2 and L3 are respectively corresponding to 2P1/2, 2P3/2 transition. In addition to S-state, there is D-state transition, it is allowed transition before the adsorption edge peak, so there is adsorption peak.
Furthermore, this article also compares three atoms’XANES in the structure of Ag13, the adsorption spectra of atomic is different. The vibration intensity in XANES of the center atom has relatively large vibration intensity. But vibration intensity of the edge atom is light. Using this method, we can determine the surrounding information of the absorption atom in the clusters.
Finally, magnetic moment of Ag clusters is also calculated in this article. According to results, Agn (n =2-12): when n is even, the average atom magnetic moment is 0; when n is odd, the average atom magnetic moment is gradually reduced. Because of fact that there is a s electron in Ag atom, when n is an even number there are even s electrons, spin angle momentum coupling is 0, there is no magnetic moment of clusters. When n is odd, there are odd s electrons, spin angle momentum coupling is not 0, clusters have magnetic moment. But when n =13, the average magnetic moment is the largest. Because the structure is icosahedral, which is high degree of symmetry. When n is between 13 and 19 except 18, the even clusters have magnetic moment. This structure has a central atom, which has the higher coordination number. The orbital overlap between the 4d orbit of the central atom and the outer 4d orbit increase. Therefore, the 4d low-energy electron transfer from the outer layer of atoms to the center. Then uncouple electrons of the outer layer atoms are increased, so magnetic moment increases . But when n> 13, the even-numbered clusters also have magnetic moment. Because we add an atom on the previous structure to get the structures of Agn(n = 13-17). So the even clusters also have magnetic moment. But there is a central atom, or two at this time, and the structure of clusters is not very symmetrical so the magnetic moment of clusters decreases.
引文
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[40] HAN YONG KYU, JUNG JAE HOON , LIM KYOUNG HOON, Structure and stability of Al13H clusters, [J]Jounal of Chemical Physics,2005,122:124319
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[42] ZHANG XIU RONG, DING XUN LEI, DAI BING , Density functional theory study of Wn (n=2–4) clusters , [J]Journal of Molecular Structure,THEOCHEM,2005,757:113-118
[43] GRACIELA,BRAVO-PEREZ,IGNACIA L.GARZON, Ab initio study of small AunS(n=1–5) and AunS2(n=1-4)clusters, [J]Journal of Molecular Structure THEOCHEM,2002,619:79-89
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[46] T. L. HASLETT, K. A. BOSNICK, M. MOSKOVITS, Ag5 is a planar trapezoidal molecule,[J]Journal Of Chemical Physics,1998,108:3453-3457
[47] WANG YAO ,GONG X.G., First-principles study of neutral and charged silver clusters,[J] Eur. Phys. J. D,2005,34:19–22
[48]雷勇银团簇的电子结构和几何结构[D]中国科学院物理研究所
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[2] BJORNHOLM S, Clusters, Condensed Matter in Embryonic Form, [J].Comtemp. Phys., 1990, 31:309.
[3]冯端,金国钧,凝聚态物理学新论,[M]上海科学技术出版社, 1992,286
[4] CASTLEMAN JR A. W., BOWEN JR K. H, Clusters: Structure, Energetics, and Dynamics of Intermediate States of Matter, [J] J. Phys. Chem., 1996, 100:12911-12944
[5] OCHS S. A., COTE R. E., KUSCH P, On the Radiofrequency Spectrum of the Components of a Sodium Chloride Beam. The Dimerization of the Alkali Halides, [J] J. Chem. Phys, 1953, 21:459
[6] BECKER E. W., BIER K., HENKES W., Strahlen aus kondensierten Atomen und Molekeln im Hochvakuum, [J] Z. Phys., 1956, 146: 333.
[7] BENTLEY P. G., Chemical Engineering Polymers of Carbon Dioxode, [J] Nature, 1961, 190:432
[8] HUANG D.C., CHANG K.H., PONG W.F., TSENG P.K., Effect of Ag-promotion on Pd catalysts by XANES, [J] Catal Letter ,1998,53:155-159
[9] HIROSHI FUJI, JOO HO KIM, TAKAYUKI SHIMA, TAKASHINAKANO, Super-Resolution Readout Using a Silver Scattering Center with Plasmon Excitation Generated in a Non-Magnetic Readout Layer, [J] Journal of the Magnetics Society of Japan,2001,25:383-386
[10] LYNN,AMY E.VISON,ANDREW P.BARTKO,Photoactivated Fluorescence from Individual Silver Nanoclusters, [J] Scicence, 2001,281:103-106
[11] ZHAO J, LUO Y., WANG G, Tight-binding study of structural and electronic properties of silver clusters, [J] Eur. Phys. J. D 2001,14:309-316
[12] FOURNIER RENE, Theoretical study of the structure of silver clusters, [J] Journal Of Chemical Physics 2001,115:2165-2177
[13] MICHAELIAN K., RENDON N., GARZON I. L., Structure and energetics of Ni, Ag, and Au nanoclusters, [J] Physical Review B,1999,60:2000-2010
[14] RABIN I., SCHULZE W., ERTL G. ,Absorption spectra of small silver clusters Agn ( n?3), [J] Chemical Physics Letters, 1999, 312: 394-398
[15]李喜波,王红艳,唐永建Agn ( n = 2-10)团簇的几何结构和电子特性, [J]原子与分子物理学报2004,21:388-394
[16]王红艳,李喜波,唐永建,Cun、Agn和Aun( n ?9)团簇的静电极化率, [J]化学物理学报,2005,18:50-54
[17] XIAOLI YANG, WENSHENG CAI, XUEGUANG SHAO, Structural Variation of Silver Clusters from Ag13 to Ag160, [J] J. Phys. Chem. A 2007,111:5048-5056
[18] PEREIRO M, BALDOMIR D, Determination of the lowest-energy structure of Ag8 from first-principles calculations, [J] PHYSICAL REVIEW A,2005, 72,(045201)1-4
[19] ZHANG GUILIN, WU Z. Y., LI AIGUO, WANG YINSONG XANES investigation of the local structure of Co nanoclusters embedded in Ag,[J] PHYSICAL REVIEW B,2004,69: (115405)1-4
[20] SHAM T.K.,L-edge x-ray-absorption systematics of noble metals Rh,Pd,and Ag and the main-group metals In an Sn:A study of the unoccupied density of states in 4d elements, [J] Physical Review B,1985,31:1888-1902
[21] GIULI1GABRIELE, PARIS1 ELEONORA, WU ZIYU, The Structural Role of Ag in Galena (PbS). A XANES Study,Physica Scripta,2005,115:387-389
[22]雷勇,Ag13的磁性研究,[J]南京师大学报,2004,27:43-47
[23]廖沐真,吴国是,《量子化学从头计算方法》[M]清华大学出版社1984
[24] HARTREE D R,The Calculations of Atomic Structures,New York, [M]Wiley 1957
[25]波普尔J.A,贝弗里奇D.L.,江元生译《分子轨道近似方法理论》[M]科学出版社,1978
[26] Wolfram Koch,Max C.Holthausen,A Chemist`s Guide to Density Functional Theory,Second Edition,2001,Wiley-Vch Verlag Gmbh
[27] Jack D.Graybeal《,Molecular Spectroscopy》, [M]McGraw-Hill Book Company, 1988
[28] HOHENKERG P., KOHN W.,Inhomogeneous Electron Gas ,[J] Phys.Rev,1964,136,B864-B871
[29] KOHN W, SHAM L.J., Self-Consistent Equations Including Exchange and Correlation Effects, [J]Phys. Rev. 1965,140, A1133-A1138
[30] HAMMER B., HANSEN L. B., Improved adsorption energetics within density-functional theory using revised Perdew-Burke- Ernzerhof functionals [J] Phys. Rev. B ,1999,59:7413-7421
[31]徐光宪,黎乐民,《量子化学基本原理和从头计算法》中册科学出版社,北京,1981
[32] FAYET P.,GRANZER F.,HEGENBART G.,MOISAR E., Latent- image generation by deposition of monodisperse silver clusters,[J] Phys. Rev. Lett,1985 ,55, 3002
[33] KORETSKY G. M., KNICKELBEIN M. B., The reactions of silver clusters with ethylene and ethylene oxide: Infrared and photoionization studies of Agn(C2H4)m, Agn(C2H4O)m and their deuterated analogs ,[J] J. Chem. Phys. 1997,107:10555.
[34] R. S. EACHUS, A. P. MARCHETTI, A. A. MUENTER, The Photophysics Of Silver Halide Imaging Materials, [J] Annu Rev Phys Chem, 1999,50,117-144
[35] KIM S. H., MEDERIORS-RIBEIRO G., OHLBERG D. A., Individual and Collective Electronic Properties of Ag Nanocrystals [J] J. Phys. Chem.B ,1999,103,10341-10347
[36] ZIEGLER T., Approximate density functional theory as a practical tool in molecular energetics and dynamics [J] Chem. Rev,1991, 91:651–667
[37]毛华平,王红艳,倪羽,徐国光,Aun(n=2-9)团簇的几何结构和电子特性[J]物理学报,2004,53:1766-1771
[38] JOHNSON B.G, GILL P.M.W., The performance of a family of density functional methods,[J] J.Chem.Phys,1993,98:5612
[39] LEE C., YANG W., PARR R.G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density [J] Phys.Rev.B,1988,37:785-789
[40] HAN YONG KYU, JUNG JAE HOON , LIM KYOUNG HOON, Structure and stability of Al13H clusters, [J]Jounal of Chemical Physics,2005,122:124319
[41] QU YU HUI, MA WAN YONG, BIAN XIU FUNG ,Theoretical study of aluminum arsenide clusters: Equilibrium geometries and electronic structures of AlnAsn(n = 1–4) [J]Jounal of MolecularGraphics and modeling,2005,24:167-174
[42] ZHANG XIU RONG, DING XUN LEI, DAI BING , Density functional theory study of Wn (n=2–4) clusters , [J]Journal of Molecular Structure,THEOCHEM,2005,757:113-118
[43] GRACIELA,BRAVO-PEREZ,IGNACIA L.GARZON, Ab initio study of small AunS(n=1–5) and AunS2(n=1-4)clusters, [J]Journal of Molecular Structure THEOCHEM,2002,619:79-89
[44] KRESSE GEORG,FURTHMULLER JURGEN,Vasp The Guide,2003
[45] ZHAO J., LUO Y., WANG G. ,Tight-binding study of structural and electronic properties of silver clusters ,[J] Eur. Phys. J. D,2001,14:309-316
[46] T. L. HASLETT, K. A. BOSNICK, M. MOSKOVITS, Ag5 is a planar trapezoidal molecule,[J]Journal Of Chemical Physics,1998,108:3453-3457
[47] WANG YAO ,GONG X.G., First-principles study of neutral and charged silver clusters,[J] Eur. Phys. J. D,2005,34:19–22
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