Combination of Computational Chemistry and Chemical Insights into the Nature of Transition Metal Elements: Case Study on Metal Nitrides
| Project/Area Number |
15K14128
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Inorganic materials/Physical properties
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| Research Institution | Hiroshima University |
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Principal Investigator |
Kei Inumaru 広島大学, 工学研究科, 教授 (80270891)
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥3,900,000 (Direct Cost: ¥3,000,000、Indirect Cost: ¥900,000)
Fiscal Year 2016: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2015: ¥2,730,000 (Direct Cost: ¥2,100,000、Indirect Cost: ¥630,000)
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| Keywords | 第一原理計算 / 窒化物 / マテリアルズインフォマティクス / 一窒化物 / モノナイトライド / 3d遷移金属 |
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| Outline of Final Research Achievements |
In this study, we examined the properties of transition metal mononitrides (ScN - CuN) from the viewpoint of the difference from corresponding oxides, and discussed how the characteristics of transition metal elements appears especially in the stability of the mononitrides. The approaches were made from both calculations and experiments. The results of the first principles calculations for the nitrides of Ni to Cu revealed that the influence of the energy of the anti-bonding orbitals are very important to understand the trend of the stability. The main concept of the present research will contribute to the enhancement of the utilization of first principle calculation by experimental chemists to understand the properties of solids using their chemical insights.
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Report
(4 results)
Research Products
(3 results)
