Calculation of the infrared frequency and the damping constant (full width at half maximum) for metal organic frameworks

doi:10.1088/1674-1056/28/6/066401

中国物理B ›› 2019, Vol. 28 ›› Issue (6): 66401-066401.doi: 10.1088/1674-1056/28/6/066401

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Calculation of the infrared frequency and the damping constant (full width at half maximum) for metal organic frameworks

M Kurt, H Yurtseven, A Kurt, S Aksoy

1 Department of Physics, Çanakkale 18 Mart University, 17100 Çanakkale, Turkey;
2 Department of Physics, Middle East Technical University, 06531 Ankara, Turkey;
3 Lapseki İÇDAŞ ÇİB MTAL High School, 17100 Çanakkale, Turkey

收稿日期:2019-01-28 修回日期:2019-04-10 出版日期:2019-06-05 发布日期:2019-06-05
通讯作者: M Kurt E-mail:mkurt@comu.edu.tr

Calculation of the infrared frequency and the damping constant (full width at half maximum) for metal organic frameworks

M Kurt¹, H Yurtseven², A Kurt³, S Aksoy¹

1 Department of Physics, Çanakkale 18 Mart University, 17100 Çanakkale, Turkey;
2 Department of Physics, Middle East Technical University, 06531 Ankara, Turkey;
3 Lapseki ?ÇDA? Ç?B MTAL High School, 17100 Çanakkale, Turkey

Received:2019-01-28 Revised:2019-04-10 Online:2019-06-05 Published:2019-06-05
Contact: M Kurt E-mail:mkurt@comu.edu.tr

摘要/Abstract

摘要：

The ρ(NH₂) infrared (IR) frequencies and the corresponding full width at half maximum (FWHM) values for (CH₃)₂NH₂Fe^ⅢM^Ⅱ(HCOO)₆ (DMFeM, M=Ni, Zn, Cu, Fe, and Mg) are analyzed at various temperatures by using the experimental data from the literature. For the analysis of the IR frequencies of the ρ (NH₂) mode which is associated with the structural phase transitions in those metal structures, the temperature dependence of the mode frequency is assumed as an order parameter and the IR frequencies are calculated by using the molecular field theory. Also, the temperature dependence of the IR frequencies and of the damping constant as calculated from the models of pseudospin (dynamic disorder of dimethylammonium (DMA⁺) cations)-phonon coupling (PS) and of the energy fluctuation (EF), is fitted to the observed data for the wavenumber and FWHM of the ρ (NH₂) IR mode of the niccolites studied here. We find that the observed behavior of the IR frequencies and the FWHM of this mode can be described adequately by the models studied for the crystalline structures of interest. This method of calculating the frequencies (IR and Raman) and FWHM of modes which are responsible for the phase transitions can also be applied to some other metal organic frameworks.

关键词: infrared (IR) frequency, full width at half maximum (FWHM), phase transitions, ρ(NH₂) mode, niccolites

Abstract:

Key words: infrared (IR) frequency, full width at half maximum (FWHM), phase transitions, ρ(NH₂) mode, niccolites

中图分类号: (General theory of equations of state and phase equilibria)

64.10.+h

64.60.-i (General studies of phase transitions) 64.70.-p (Specific phase transitions)

M Kurt, H Yurtseven, A Kurt, S Aksoy. Calculation of the infrared frequency and the damping constant (full width at half maximum) for metal organic frameworks[J]. 中国物理B, 2019, 28(6): 66401-066401.

M Kurt, H Yurtseven, A Kurt, S Aksoy. Calculation of the infrared frequency and the damping constant (full width at half maximum) for metal organic frameworks[J]. Chin. Phys. B, 2019, 28(6): 66401-066401.

参考文献 38

[1]	Allendorf M, Bauer C A, Bhakta R K and Houk R J T 2009 Chem. Soc. Rev. 38 1330 doi: 10.1039/b802352m
[2]	Lee J Y, Farha O K, Roberts J, Scheidt K A, Nguyen S B T and Hupp J T 2009 Chem. Soc. Rev. 38 1450 doi: 10.1039/b807080f
[3]	Kreno L E, Leong K, Farha O K, Allendorf M, Duyne R P V and Hupp J T 2012 Chem. Rev. 112 1105 doi: 10.1021/cr200324t
[4]	Zhang W and Xiong R G 2012 Chem. Rev. 112 1163 doi: 10.1021/cr200174w
[5]	Rogez G, Viart N and Drillon M 2010 Angew Chem. Int. Ed. 49 1921 doi: 10.1002/anie.200906660
[6]	Mason J A, Veenstra M and Long J R 2014 Chem. Sci. 5 32 doi: 10.1039/C3SC52633J
[7]	Maczka M, Sieradzki A, Bondzior B, Deren P, Hanuza J and Hermanowicz K 2015 J. Mater. Chem. C 3 9337 doi: 10.1039/C5TC02295A
[8]	Ghosh S, Di Sante D and Stroppa A 2015 J. Phys. Chem. Lett. 6 4553 doi: 10.1021/acs.jpclett.5b01806
[9]	Maczka M, Pasinska K, Ptak M, Paraguassu W, Almeida da Silva T, Sieradzki A and Pikul A 2016 Phys. Chem. Chem. Phys. 18 31653 doi: 10.1039/C6CP06648H
[10]	Clune A J, Hughey K D, Lee C, Abhyankar N, Ding X, Dalal N S, Whangbo M H, Singleton J and Musfeld J L 2017 Phys. Rev. B 96 104424 doi: 10.1103/PhysRevB.96.104424
[11]	Maczka M, Gagor A, Ptak M, Paraguassu W, Almeida da Silva T, Sieradzki A and Pikul A 2017 Chem. Mater. 29 2264 doi: 10.1021/acs.chemmater.6b05249
[12]	Ciupa A, Maczka M, Gagor A, Pikul A and Ptak M 2015 Dalton Trans. 44 13234 doi: 10.1039/C5DT01608H
[13]	Ciupa A, Maczka M, Gagor A, Sieradzki A, Trzmiel J, Pikul A and Ptak M 2015 Dalton Trans. 44 8846 doi: 10.1039/C5DT00512D
[14]	Hagen K S, Naik S G, Huynh B H, Masello A and Christou G J 2009 Am. Chem. Soc. 131 7516 doi: 10.1021/ja901093b
[15]	Canadillas-Delgado L, Fabelo O, Rodriguez-Velamazan J A, Lemee-Cailleau M H, Mason S A, Pardo E, Lloret F, Zhao J P, Bu X H, Simonet V, Colin C V and Rodriguez-Carvajal J 2012 J. Am. Chem. Soc. 134 19772 doi: 10.1021/ja3082457
[16]	Yamada Y, Mori M and Noda Y 1972 J. Phys. Soc. Jpn. 32 1565 doi: 10.1143/JPSJ.32.1565
[17]	Matsushita M 1967 J. Chem. Phys. 65 23
[18]	Lahajnar G, Blinc R and Zumer S 1974 Phys. Cond. Matter 18 301 doi: 10.1007/BF01464399
[19]	Schaack G and Winterfeldt V 1977 Ferroelectrics 15 35 doi: 10.1080/00150197708236718
[20]	Laulicht I 1978 J. Phys. Chem. Solids 39 901 doi: 10.1016/0022-3697(78)90153-1
[21]	Brout R 1965 Phase Transitions (NewYork: Benjamin) pp. 7-44
[22]	Yurtseven H and Karacali H 2006 Spectrochimica Acta A 65 421 doi: 10.1016/j.saa.2005.10.054
[23]	Zhao J P, Hu B W, Lloret F, Tao J, Yang Q, Zhang X F and Bu X H 2010 Inorg. Chem. 49 10390 doi: 10.1021/ic1014863
[24]	Jain P, Ramchandron V, Clark R J, Zhou H D, Toby R H, Dalal N S, Kroto H W and Cheetham A K J 2009 J. Am. Chem. Soc. 131 13625 doi: 10.1021/ja904156s
[25]	Fu D W, Zhang W, Cai H L, Zhang Y, Ge J Z, Xiong R G, Huang S D and Nakamura T 2011 Angew. Chem. Int. Ed. 50 11947 doi: 10.1002/anie.201103265
[26]	Maczka M, Ptak M and Macalik L 2014 Vib. Spectrosc. 71 98 doi: 10.1016/j.vibspec.2014.01.013
[27]	Sanchez-Andujar M, Gomez-Aguirre L C, Pato Doldan B, Yanez-Vilar S, Artiga R, Llamas-Saiz A L, Manna R S, Schnelle S, Lang M, Ritter F, Haghighirad A and Senaris-Rodriguez M A 2014 Cryst. Eng. Comm. 6 3558
[28]	Maczka M, Zierkiewicz W, Michalska D and Hanuza J 2014 Spectrochim. Acta A 128 674 doi: 10.1016/j.saa.2014.03.006
[29]	Maczka M, Gagor A, Macalik B, Pikul A, Ptak M and Hanuza J 2014 Inorg. Chem. 53 457 doi: 10.1021/ic402425n
[30]	Maczka M, Pietraszko A, Macalik L, Sieradzki A, Trzmiel J and Pikul A 2014 Dalton Trans. 43 17075 doi: 10.1039/C4DT02586E
[31]	Shang R, Chen S, Wang Z M and Gao S 2014 Metal-Organic Framework Materials, eds. MacGilliuray R L and Lukehart C M (John Wiley Sons) pp. 221-238
[32]	Wang W, Yan L Q, Cong J Z, et al. 2013 Sci. Rep. 3 2024 doi: 10.1038/srep02024
[33]	Gou M, Cai H L and Xiong R G 2010 Inorg. Chem. Commun. 13 1590 doi: 10.1016/j.inoche.2010.09.005
[34]	Yurtseven H and Arslan A 2018 Ferroelectrics 526 9 doi: 10.1080/00150193.2018.1456135
[35]	Szymborska-Malek K, Trzebiatowska-Gutowska M, Maczka M and Gagor A 2016 Spectrochim. Acta A 159 35 doi: 10.1016/j.saa.2016.01.031
[36]	Maczka M, Almedia da Silva T, Paraguassu W and Pereira da Silva K 2016 Spectrochim. Acta. A 156 112 doi: 10.1016/j.saa.2015.11.030
[37]	Maczka M, Kadlubanski P, Freire P T C, Macalik B, Paraguassu W, Hermanowicz K and Hanuza J 2014 Inorg. Chem. 53 9615 doi: 10.1021/ic501074x
[38]	Sanchez-Andujar M, Presedo S, Yanez-Vilar S, et al. 2010 Inorg. Chem. 49 1510 doi: 10.1021/ic901872g

Calculation of the infrared frequency and the damping constant (full width at half maximum) for metal organic frameworks

Calculation of the infrared frequency and the damping constant (full width at half maximum) for metal organic frameworks

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