Abstract
<p indent=0mm>Low-dimensional materials have shown great potential in information and energy due to their novel physical and mechanical properties. Structure prediction is the critically fundamental question in promoting the development of nanomaterials. In this review, we trace back the recent process based on global structure search and topological design, which may result in the unknown phenomena. Together with first-principle calculations, a series of photosynthesis and spintronic materials in atomic level are investigated with brand-new geometry or mechanism. Through theoretical perspective, we concentrate on the analysis of intrinsic relation between the so-called “crystal structure” and “physical properties” and shed light on low-dimensional materials toward rational design.
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