2006 Fiscal Year Final Research Report Summary
Quantum Theory of Shapes and Properties in Nano-and Bio-Materials : Computational Physics Approach
| Project/Area Number |
16310083
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Nanomaterials/Nanobioscience
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| Research Institution | University of Tsukuba |
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Principal Investigator |
OSHIYAMA Atsushi University of Tsukuba, Graduate School of Pure and Applied Sciences, Professor, 大学院数理物質科学研究科, 教授 (80143361)
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| Co-Investigator(Kenkyū-buntansha) |
SHIRAISHI Kenji University of Tsukuba, Graduate School of Pure and Applied Sciences, Associate Professor, 大学院数理物質科学研究科, 助教授 (20334039)
BOERO Mauro University of Tsukuba, Graduate School of Pure and Applied Sciences, Associate Professor, 大学院数理物質科学研究科, 助教授 (40361315)
OKADA Susumu University of Tsukuba, Graduate School of Pure and Applied Sciences, Associate Professor, 大学院数理物質科学研究科, 助教授 (70302388)
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| Project Period (FY) |
2004 – 2006
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| Keywords | nano-material / bio-material / quantum theory / electron state / nano-shape / density functional theory / Car-Parrinello molecular dynamics / computational science |
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| Research Abstract |
We have made two contributions regarding developments of methodology in computational sciences. First, we have developed a new code for real-space density-functional calculations in which all the quantities are computed on grid points introduced in real space. This scheme is suitable for large-scale quantum-theoretical total-energy electronic-structure calculations. In the next-generation supercomputers where large-scale parallel processors are unavoidable, our real-space code is expected to be powerful since all-to-all communications such as fast-fourier-transform are unnecessary. We have applied this scheme to an issue of determination of atomic structures of defects in semiconductors. Second, we have combined Car-Parrinello molecular-dynamics method to the meta-dynamics scheme so that we have got a new scheme which enables us to identify reaction paths and corresponding free-energy barriers. This scheme has been applied to an issue of proton transfer in proteins.
Using those quantum-theoretical approaches, we have obtained following accomplishments in the field of materials science. (1) Structural determination of vacancies, identification of induced electronic deep levels, and clarification of atomic-diffusion mechanisms in SiO_2 and HfO_2 which are extremely important in Si technology. (2) Proposal for possible growth of Si nanocrystal in SiO_2 by laser irradiation. (3) Prediction of new properties including occurrence of magnetism in carbon nano-shuttlecocks. (4) Determination of structure of carbon nanotubes on metal and semiconductor surfaces, and predictions of property changes due to chemical-bond formation. (5) Proposal of new proton pathways thorough peptide bonds in cytochrome c oxidase.
It is clarified through these calculations that nano-meter-scale structures or nanoshapes are crucial in electronic properties.
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[Journal Article] Unique Behavior of F-centers in High-k Hf-based Oxides2006
Author(s)
N.Umezawa, K.Shiraishi, T.Ohno, M.Boero, H.Watanabe, T.Chikyow, K.Torii, K.Yamabe, K.Yamada, Y.Nara
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Journal Title
Physica B
Pages: 376-377, 392-395
Description
「研究成果報告書概要(欧文)」より
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