2017-07-012024-05-16https://scholars.lib.ntu.edu.tw/handle/123456789/666454摘要：本子計劃包含三個研究方向，目的是提供其它子計劃（1～8）中實驗研究&#32675;電腦模擬及理論模型的結果，以及由此推導出對於總計劃中材料之關鍵物理及化學特性。特別著重在以模擬為基礎的幾何結構來建造材料的適當架構，並利用第一原理計算來研究過程中原子尺度之機制及物化特性。<br> Abstract: This sub-project consists of three research directions that intend to provide the experimental groups in all other sub-projects (1~8) with computational simulation support and/or theoretical modeling and to deduce physical and chemical key properties of the proposed materials in the whole proposal. In particular, we intend to construct appropriate structures of proposed materials based on the geometries, which we will simulate and then provide the atomic-scale pictures of what would most likely happen in the study and the physical and/or chemical properties by using the first principle methods.