Structure, stability, catalytic activity, and polarizabilities of small iridium clusters

doi:10.1088/1674-1056/27/6/063102

中国物理B ›› 2018, Vol. 27 ›› Issue (6): 63102-063102.doi: 10.1088/1674-1056/27/6/063102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Structure, stability, catalytic activity, and polarizabilities of small iridium clusters

Francisco E Jorge, José R da Costa Venâncio

1 Unidade Acadêmica de Física, Universidade Federal de Campina Grande, 58429-900 Campina Grande, Brazil;
2 Departamento de Física, Universidade Federal do Espírito Santo, 29060-900 Vitoria, Brazil

收稿日期:2017-11-12 修回日期:2018-03-13 出版日期:2018-06-05 发布日期:2018-06-05
通讯作者: Francisco E Jorge E-mail:jorge@cce.ufes.br
基金资助:
Project supported by the CNPq,CAPES,and FAPES (Brazilian Agencies).

Structure, stability, catalytic activity, and polarizabilities of small iridium clusters

Francisco E Jorge^1,2, José R da Costa Venâncio¹

1 Unidade Acadêmica de Física, Universidade Federal de Campina Grande, 58429-900 Campina Grande, Brazil;
2 Departamento de Física, Universidade Federal do Espírito Santo, 29060-900 Vitoria, Brazil

Received:2017-11-12 Revised:2018-03-13 Online:2018-06-05 Published:2018-06-05
Contact: Francisco E Jorge E-mail:jorge@cce.ufes.br
Supported by:
Project supported by the CNPq,CAPES,and FAPES (Brazilian Agencies).

摘要/Abstract

摘要： At the second order Douglas-Kroll-Hess (DKH2) level, the B3PW91 functional in conjunction with the relativistic all-electron basis set of valence triple zeta quality plus polarization functions are employed to compute bond lengths, dissociation energies, vertical ionization potentials, and the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps of the small iridium clusters (Ir_n, n ≤ 8). These results are compared with the experimental and theoretical data available in the literature. Our results confirm the theoretical predictions made by Feng et al. about the catalytic activities of the Ir₄ and Ir₆ clusters. From the optimized geometries, DKH2 calculations of static electric mean dipole polarizabilities and polarizability anisotropies are also carried out. It is the first time that the polarizabilities of small iridium clusters have been studied. For n ≤ 4, the mean dipole polarizabilities per atom present an odd-even oscillatory behavior, whereas from Ir₅ to Ir₈, they decrease with the cluster size increasing. The dependence of the polarizability anisotropy on the structure symmetry of the iridium cluster is verified.

关键词: B3PW91 functional, all-electron basis sets, DKH2 calculations, iridium clusters, polarizabilities

Abstract: At the second order Douglas-Kroll-Hess (DKH2) level, the B3PW91 functional in conjunction with the relativistic all-electron basis set of valence triple zeta quality plus polarization functions are employed to compute bond lengths, dissociation energies, vertical ionization potentials, and the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gaps of the small iridium clusters (Ir_n, n ≤ 8). These results are compared with the experimental and theoretical data available in the literature. Our results confirm the theoretical predictions made by Feng et al. about the catalytic activities of the Ir₄ and Ir₆ clusters. From the optimized geometries, DKH2 calculations of static electric mean dipole polarizabilities and polarizability anisotropies are also carried out. It is the first time that the polarizabilities of small iridium clusters have been studied. For n ≤ 4, the mean dipole polarizabilities per atom present an odd-even oscillatory behavior, whereas from Ir₅ to Ir₈, they decrease with the cluster size increasing. The dependence of the polarizability anisotropy on the structure symmetry of the iridium cluster is verified.

Key words: B3PW91 functional, all-electron basis sets, DKH2 calculations, iridium clusters, polarizabilities

中图分类号: (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)

31.15.aj

31.15.eg (Exchange-correlation functionals (in current density functional theory)) 36.40.-c (Atomic and molecular clusters)

Francisco E Jorge, José R da Costa Venâncio. Structure, stability, catalytic activity, and polarizabilities of small iridium clusters[J]. 中国物理B, 2018, 27(6): 63102-063102.

Francisco E Jorge, José R da Costa Venâncio. Structure, stability, catalytic activity, and polarizabilities of small iridium clusters[J]. Chin. Phys. B, 2018, 27(6): 63102-063102.

参考文献 59

[1]	Alonso J A 2000 Chem. Rev. 100 637
[2]	Baletto F and Ferrando R 2005 Rev. Mod. Phys. 77 371
[3]	Luo Y H, Ren F Z, Wang Y X, Wei S K and Zhang G B 2009 Chin. Phys. B 18 1491
[4]	Feng C J, Xue Y H, Zhang X C and Zhang X Y 2009 Chin. Phys. B 18 1436
[5]	Shi S P, Zhang C Y, Zhao X F, Li X, Yan M and Jiang G 2017 Chin. Phys. B 26 083103
[6]	Lv J, Zhang J Y, Liang R R and Wu H S 2016 Chin. Phys. B 25 063103
[7]	Chen Y, Huo M, Chen T, Li Q, Sun Z and Song L 2015 Phys. Chem. Chem. Phys. 17 1680
[8]	Xing X, Hermann A, Kuang X, Ju M, Lu C, Jin Y, Xia X and Maroulis G 2016 Sci. Rep. 6 19656
[9]	Bucher J P, Doaglass D C and Bloomfield L A 1991 Phys. Rev. Lett. 66 3052
[10]	Guo P, Zheng J M, Zhao P, Zheng L L and Ren Z Y 2010 Chin. Phys. B 19 083601
[11]	Bae Y C, Osanai H, Kumar V and Kawazoe Y 2004 Phys. Rev. B 70 195413
[12]	Chen M and Dixon D A 2013 J. Phys. Chem. A 117 3676
[13]	Du J, Sun X, Chen J and Jiang G 2010 J. Phys. Chem. A 114 12825
[14]	Omidvar A, RashidianVaziri M R, Jaleh B, Shabestari N P and Noroozi M 2016 Chin. Phys. B 25 118102
[15]	Cheng Z D, Zhu J and Tang Z 2011 Chin. Phys. Lett. 28 037501
[16]	Mi H, Wei S H, Duan X M and Pan X Y 2015 Chin. Phys. B 24 098201
[17]	Baldo M A, Thompson M B and Forrest S R 2000 Nature 403 750
[18]	Habar M, Ouannasser S, Stauffer L, Dreyssé H and Wille L T 1996 Surf. Sci. 352-354 5
[19]	Xu Z, Xiao F S, Purnell S K, Alexeev O, Kawi S, Deutsch S E and Gates B C 1994 Nature 372 346
[20]	Maloncy S D, van Zon F B M, Kelley M J, Koningsbegger D C and Gates B C 1990 Caral. Lett. 5 161
[21]	Hay P J and Wadt W R 1985 J. Chem. Phys. 82 299
[22]	Feng J N, Huang X R and Li Z X 1997 Chem. Phys. Lett. 276 334
[23]	Zhang W Q, Xiao L, Hirata Y, Pawluk T and Wang L C 2004 Chem. Phys. Lett. 383 67
[24]	Knickelbein M B 2001 J. Chem. Phys. 115 5957
[25]	Knickelbein M B 2003 J. Chem. Phys. 118 6230
[26]	Moro R, Xu X, Yin S and de Heer W A 2003 Science 300 1265
[27]	Knight W D, Clemenger K, de Heer W A and Saunders W A 1985 Phys. Rev. B 31 2539
[28]	Benichou E, Antoine R, Rayane D, Vezin B, Dalby F W, Dugourd Ph, Broyer M, Ristori C, Chandezon F, Huber B A, Rocco J C, Blundell S A and Guet C 1999 Phys. Rev. A 59 R1
[29]	Rayane D, Allouche A R, Benichou E, Antoine R, Aubert-Frecon M, Dugourd Ph, Broyer M, Ristori C, Chandezon F, Huber B A and Guet C 1999 Eur. Phys. J. D 9 243
[30]	Antoine R, Rayane D, Allouche A R, Aubert-Frécon M, Benichou E, Dalby F W, Dougourd P, Broyer M and Guet C 1999 J. Chem. Phys. 110 5568
[31]	Tikhonov G, Kasperovich V, Wong K and Kresin V V 2001 Phys. Rev. A 64 063202
[32]	Jorge F E, Ferreira I B, Soprani D D and Gomes T 2016 J. Braz. Chem. Soc. 27 127
[33]	Jorge F E and de Macedo L G M 2016 Chin. Phys. B 25 123102
[34]	Jorge F E and Santos A S 2018 J. Braz. Chem. Soc. 29 838
[35]	De Souza F A L and Jorge F E 2013 J. Braz. Chem. Soc. 24 1357
[36]	Chattaraj P K and Sengupta S 1996 J. Phys. Chem. 100 16126
[37]	Chattaraj P K and Poddar A 1998 J. Phys. Chem. A 102 9944
[38]	Chattaraj P K and Poddar A 1999 J. Phys. Chem. 103 1274
[39]	Douglas M and Kroll N M 1974 Ann. Phys. 82 89
[40]	Hess B A 1985 Phys. Rev. A:At. Mol. Opt. Phys. 32 756
[41]	Hess B A 1986 Phys. Rev. A:At. Mol. Opt. Phys. 33 3742
[42]	Becke A D 1993 J. Chem. Phys. 98 5648
[43]	Perdew J P and Wang W R 1992 Phys. Rev. B 45 13244
[44]	Martins L S C, Jorge F E and Machado S F 2015 Mol. Phys. 113 3578
[45]	Jorge F E, de Oliveira A Z and Silva T P 2016 Int. J. Quantum Chem. 116 21
[46]	Antusek A and Sulka M 2016 Chem. Phys. Lett. 660 127
[47]	Novikov A S, Ivanov D M, Avdontceva M S and Kukushkin V Y 2017 Cryst. Eng. Comm. 19 2517
[48]	Galembeck S E, Caramori G F, Misturini A, Garcia L C and Orenha R P 2017 Organometallics 36 3465
[49]	Zhang Y, Miao H, Liu L, Zhang X and King R B 2017 Polyhedron 138 194
[50]	Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery J A Jr, Vreven T, Kudin K N, Burant J C, Millam J M, Iyengar S S, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson G A, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox J E, Hratchian H P, Cross J B, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Ayala P Y, Morokuma K, Voth G A, Salvador P, Dannenberg J J, Zakrzewski V G, Dapprich S, Daniels A D, Strain M C, Farkas O, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Ortiz J V, Cui Q, Baboul A G, Clifford S, Cioslowski J, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Gonzalez C and Pople J A 2003 Gaussian 03, Revision A.1 (Pittsburgh:Gaussian, Inc.)
[51]	Pawluk T, Hirata Y and Wang L 2005 J. Phys. Chem. B 109 20817
[52]	Zhang W, Zhao H and Wang L 2004 J. Phys. Chem. B 108 2140
[53]	Jules J L and Lombardi J R 2003 J. Phys. Chem. A 107 1268
[54]	Miedema A R and Gingerich K A 1979 J. Phys. B:At. Mol. Phys. 12 2081
[55]	Morse M D 1986 Chem. Rev. 86 1049
[56]	Kittel C 1986 Introduction to Solid State Physics (New York:Wiley and Sons)
[57]	Lide D R (ed.) 2003 CRC Handbook of Chemistry and Physics, 84th edn. (Boca Raton, Florida:CRC Press)
[58]	Roos B O, Lindh R, Malmqvist P? A, Veryazov V and Widmark P O 2005 Chem. Phys. Lett. 409 295
[59]	Noro T, Sekiya M, Koga T 2013 Theoret. Chem. Acc. 132 1363

Structure, stability, catalytic activity, and polarizabilities of small iridium clusters

Structure, stability, catalytic activity, and polarizabilities of small iridium clusters

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 59

相关文章 6

Metrics

本文评价

推荐阅读 0

[1]	Mi Zhou(周密) and Li-Yan Tang(唐丽艳). Calculations of dynamic multipolar polarizabilities of the Cd clock transition levels[J]. 中国物理B, 2021, 30(8): 83102-083102.
[2]	Ziqi Zhu(祝子祺), Peijie Wang(王培杰), and Guozhen Wu(吴国祯). Charge disturbance/excitation in the Raman virtual state revealed by ROA signal: A case study of pinane[J]. 中国物理B, 2021, 30(6): 63101-063101.
[3]	唐志明, 于艳梅, 董晨钟. Determination of static dipole polarizabilities of Yb atom[J]. 中国物理B, 2018, 27(6): 63101-063101.
[4]	Francisco E Jorge, Luiz G M de Macedo. Dipole (hyper) polarizabilities of neutral silver clusters[J]. 中国物理B, 2016, 25(12): 123102-123102.
[5]	张永慧, 唐丽艳, 张现周, 史庭云. Calculations of the dynamic dipole polarizabilities for the Li⁺ ion[J]. 中国物理B, 2016, 25(10): 103101-103101.
[6]	唐永波, 李承斌, 乔豪学. Calculations on polarization properties of alkali metal atoms using Dirac-Fock plus core polarization method[J]. 中国物理B, 2014, 23(6): 63101-063101.