現在までの達成度 (区分) |
現在までの達成度 (区分)
2: おおむね順調に進展している
理由
In order to connect to real molecular self-assembly processes, the important effect of surface temperature must be taken into account. We are currently extending our BO-DFT methodology to predict the arrangement of molecules which minimizes the free energy of the surface. To achieve this, we are incorporating entropy into BO-DFT, using a technique develop by us in another project (Packwood, Han, Hitosugi. Nature Communications 8, 2017, 14463). We call the resulting method BO-FE-DFT (‘FE’ means free energy). We have developed all the necessary theory for the BO-FE-DFT method, and have made a preliminary code for performing these calculations. However, further work is needed to achieve a satisfactory computational performance.
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今後の研究の推進方策 |
For the first half of FY2016, we will work to improve the efficiency of BO-FE-DFT by carefully examining our theory and computer code. We expect to be able to make good predictions of the outcome of the molecular self-assembly process by the end of October 2016.
During the second half of FY2016, we will use BO-FE-DFT to predict a suitable molecule precursor for bottom-up fabrication of a novel type of graphene nanoribbon. We will aim for a graphene nanoribbon with an edge structure different from those fabricated by other groups. By making such a prediction, we will demonstrate how the BO-FE-DFT method can be used to facilitate the bottom-up fabrication of novel nanomaterials.
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