Theoretical DFT Study on New Carbon K4 and Metal-Organic Framework Structures
| Project/Area Number |
25390144
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Computational science
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| Research Institution | Tohoku University |
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Principal Investigator |
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000)
Fiscal Year 2015: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2014: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2013: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
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| Keywords | DFT study / Carbon K4 / Metal-Organic Framework / Cluster calculations / IRMOF structure / two-layer ONIOM / MP2/6-31G* / DFT / B3LYP/6-31G* / metal-organic framework |
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| Outline of Final Research Achievements |
The DFT calculations clearly show that cluster A (C46H28) and cluster B (C144H62) mimicking 3C-3D carbon K4 structures have partially metallic character. A recipe has been proposed to overcome an intrinsic instability of these structures originating from the removal of symmetry where the selected side-end C-H groups are replaced by fixation with more rigid silica or zeolite fragments. The overall decorated structure thus obtained can be a good candidate for hydrogen storage applications due to its huge surface area and large void spaces. The most promising structures for IRMOF materials are obtained by replacement of Be-based metal-oxide connector parts with more complex cubic Mg-Ti oxide parts with an increased unit-cell volume size and the basicity of oxide centres that make them as efficient and potential material for hydrogen storage and related other applications. The binding energy of molecular hydrogen were estimated at two-layer ONIOM (MP2/6-31G* : HF/3-21G) level.
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Report
(4 results)
Research Products
(15 results)
