Ab initio investigations on the crystal structure, formation enthalpy, electronic structure, chemical bonding, and optical properties of experimentally synthesized isoreticular metal–organic framework-10 and its analogues: M-IRMOF-10 (M = Zn, Cd, Be, Mg, Ca, Sr and Ba)

A new metal–organic framework [(LaL)·3H2O]n (L = chelidamic acid) with good optical properties was obtained through the hydrothermal reaction. It is the third three-dimensional framework constructed from chelidamic acid and presents a rare (3,6)-connected topology with Schläfli symbol (42.6)2(44.62.87.102).

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Crystal structure, formation enthalpy, and energy bands ofB6O

Physical Review B ◽

10.1103/physrevb.44.3550 ◽

1991 ◽

Vol 44 (8) ◽

pp. 3550-3554 ◽

Cited By ~ 33

Author(s):

Seongbok Lee ◽

Suck Whan Kim ◽

D. M. Bylander ◽

Leonard Kleinman

Keyword(s):

Crystal Structure ◽

Structure Formation ◽

Formation Enthalpy ◽

Energy Bands ◽

Crystal Structure Formation

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Synthesis, Ab Initio X-ray Powder Diffraction Crystal Structure, and Magnetic Properties of Mn3(OH)2(C6H2O4S)2 Metal–Organic Framework

Inorganic Chemistry ◽

10.1021/ic301423c ◽

2012 ◽

Vol 52 (2) ◽

pp. 608-616 ◽

Cited By ~ 11

Author(s):

Romain Sibille ◽

Thomas Mazet ◽

Erik Elkaïm ◽

Bernard Malaman ◽

Michel François

Keyword(s):

Crystal Structure ◽

Magnetic Properties ◽

Ab Initio ◽

Powder Diffraction ◽

Metal Organic Framework ◽

X Ray ◽

Metal Organic ◽

Organic Framework

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Probing the Chemical Bonding and Electron Structure of the Benzoate model for Fe-MoF-5

MRS Proceedings ◽

10.1557/opl.2013.846 ◽

2013 ◽

Vol 1548 ◽

Author(s):

Jun Zhang ◽

Xiaohong Zheng ◽

Chunsheng Liu ◽

Zhi Zeng

Keyword(s):

Electronic Structure ◽

Chemical Bonding ◽

Density Functional ◽

Metal Organic Framework ◽

Structural Difference ◽

Structural Element ◽

Functional Theory ◽

Metal Centers ◽

Covalent Interaction ◽

Metal Organic

ABSTRACTUsing first-principles density functional theory, we investigated the chemical bonding and electronic structure of the metal-organic-framework with individual structural element OFe4(CO2Ph)6. The calculations showed that there is no obvious structural difference between OFe4(CO2Ph)6 and OZn4(CO2Ph)6. The analysis of electronic structure and chemical bonding reveals that the Fe-O has mainly ionic interaction and partial covalent interaction while O-C, H-C and C-C exhibit mainly covalent interactions. The finding in this paper may shed light on the synthesis of MOF-5 materials with other metal centers.

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Structural/Property Relationships for Optical Materials

MRS Proceedings ◽

10.1557/proc-329-215 ◽

1993 ◽

Vol 329 ◽

Author(s):

Vivien D.

Keyword(s):

Crystal Structure ◽

Optical Properties ◽

Electronic Structure ◽

Chemical Composition ◽

Field Strength ◽

Optical Materials ◽

Site Occupancy ◽

Laser Materials ◽

Crystal Field Strength ◽

The Matrix

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

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Synthesis, crystal structure, luminescence, and photocatalytic properties of a 2D Cu(II) metal-organic frameworks based on 3,5-di(1H-benzimidazol-1-yl)pyridine and 4,4′-oxybis(benzoate) ligands

Zeitschrift für Naturforschung B ◽

10.1515/znb-2020-0041 ◽

2020 ◽

Vol 75 (8) ◽

pp. 727-732

Author(s):

Chen Zhang ◽

Jian-Qing Tao

Keyword(s):

Crystal Structure ◽

Thermal Analysis ◽

Uv Light ◽

Metal Organic Framework ◽

Metal Organic Frameworks ◽

X Ray Diffraction ◽

X Ray ◽

Uv Light Irradiation ◽

Photocatalytic Activities ◽

Metal Organic

AbstractA new Cu(II) metal-organic framework, [Cu(L)(OBA)·H2O]n (1) [H2OBA = 4,4′-oxybis(benzoic acid), L = 3,5-di(1H-benzimidazol-1-yl)pyridine] was hydrothermally synthesized and characterized through IR spectroscopy, elemental and thermal analysis and single-crystal X-ray diffraction. Complex 1 is a four-connected uni-nodal 2D net with a (44·62) topology which shows an emission centered at λ ∼393 nm upon excitation at λ = 245 nm. Moreover, complex 1 possesses high photocatalytic activities for the decomposition of Rhodamine B (RhB) under UV light irradiation.

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