Compressing the Channels in the Crystal Structure of Copper Squarate Metal-Organic Framework

被引：4

作者：

Colmenero, Francisco ^{[1
,2
]}

Lobato, Alvaro ^{[1
]}

Timon, Vicente ^{[2
]}

机构：

[1] Univ Complutense Madrid, Fac Ciencias Quim, Dept Chem Phys, Madrid 28040, Spain

[2] CSIC, Inst Estruct Mat, Madrid 28006, Spain

来源：

SOLIDS | 2022年 / 3卷 / 02期

关键词：

copper squarate; metal organic frameworks; crystal structure; elasticity; compressibility functions; negative linear compressibility; NEGATIVE MECHANICAL PHENOMENA; X-RAY; THERMODYNAMIC PROPERTIES; ELASTIC PROPERTIES; POISSONS-RATIO; METAMATERIALS; DIFFRACTION; ACID;

D O I：

10.3390/solids3020026

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The crystal structure of a copper squarate metal-organic framework is fully determined using first principles methods based in density functional theory. The compressibility of this material is studied by optimizing the structure under different isotropic pressures and uniaxial stresses directed along the direction of minimum compressibility, [1 0 0]. Under isotropic compression, channels become wider along [1 0 0], leading to negative linear compressibility, NLC. Under compression along [1 0 0], the unit-cell volume increases leading to negative volumetric compressibility.

引用

页码：374 / 384

页数：11

共 51 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].

Adamo, C ;

Barone, V .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6158-6170

[2] Giant-Stroke, Superelastic Carbon Nanotube Aerogel Muscles [J].

Aliev, Ali E. ;

Oh, Jiyoung ;

Kozlov, Mikhail E. ;

Kuznetsov, Alexander A. ;

Fang, Shaoli ;

Fonseca, Alexandre F. ;

Ovalle, Raquel ;

Lima, Marcio D. ;

Haque, Mohammad H. ;

Gartstein, Yuri N. ;

Zhang, Mei ;

Zakhidov, Anvar A. ;

Baughman, Ray H. .

SCIENCE, 2009, 323 (5921) :1575-1578

[3] Materials with negative compressibilities in one or more dimensions [J].

Baughman, RH ;

Stafström, S ;

Cui, CX ;

Dantas, SO .

SCIENCE, 1998, 279 (5356) :1522-1524

[4] Spectroscopic Raman characterization of rutherfordine: a combined DFT and experimental study [J].

Bonales, L. J. ;

Colmenero, F. ;

Cobos, J. ;

Timon, V. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 18 (24) :16575-16584

[5] Negative linear compressibility [J].

Cairns, Andrew B. ;

Goodwin, Andrew L. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (32) :20449-20465

[6] First principles methods using CASTEP [J].

Clark, SJ ;

Segall, MD ;

Pickard, CJ ;

Hasnip, PJ ;

Probert, MJ ;

Refson, K ;

Payne, MC .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :567-570

[7] Negative linear compressibility in nanoporous metal-organic frameworks rationalized by the empty channel structural mechanism† [J].

Colmenero, Francisco .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (14) :8508-8524

[8] The crystal structures and mechanical properties of the uranyl carbonate minerals roubaultite, fontanite, sharpite, widenmannite, grimselite and cejkaite [J].

Colmenero, Francisco ;

Plasil, Jakub ;

Sejkora, Jiri .

INORGANIC CHEMISTRY FRONTIERS, 2020, 7 (21) :4197-4221

[9] Thermodynamic properties of the uranyl carbonate minerals roubaultite, fontanite, widenmannite, grimselite, cejkaite and bayleyite [J].

Colmenero, Francisco .

INORGANIC CHEMISTRY FRONTIERS, 2020, 7 (21) :4160-4179

[10] Organic acids under pressure: elastic properties, negative mechanical phenomena and pressure induced phase transitions in the lactic, maleic, succinic and citric acids [J].

Colmenero, Francisco .

MATERIALS ADVANCES, 2020, 1 (05) :1399-1426

← 1 2 3 4 5 6 →