近年来,随着快速康复外科理念的进一步深化,许多传统的外科康复理念正在面临着挑战、改革与创新。快速康复外科（fast track surgery,FTS or enhanced recovery after surgery,ERAS）作为一种多模式管理医疗新流程已经广泛应用于外科领...近年来,随着快速康复外科理念的进一步深化,许多传统的外科康复理念正在面临着挑战、改革与创新。快速康复外科（fast track surgery,FTS or enhanced recovery after surgery,ERAS）作为一种多模式管理医疗新流程已经广泛应用于外科领域中[1],并贯穿于手术的各个阶段[2]。展开更多
基于第一性原理超软赝势平面波方法,对钙钛矿结构NaCaF3晶体的电子结构与光学性质进行了研究.对NaCaF3晶体的结构进行了几何优化,计算了其能带结构、态密度、介电函数、能量损失函数、反射光谱和吸收光谱,获得了相关的光学性质.研究结...基于第一性原理超软赝势平面波方法,对钙钛矿结构NaCaF3晶体的电子结构与光学性质进行了研究.对NaCaF3晶体的结构进行了几何优化,计算了其能带结构、态密度、介电函数、能量损失函数、反射光谱和吸收光谱,获得了相关的光学性质.研究结果表明NaCaF3晶体是间接带隙化合物并具有宽带隙,而且表现出光学各向异性,其光反射峰值的位置和能量损失函数计算的结果相吻合,光学吸收边在4.989 e V处.此外,根据介电函数虚部的色散关系可推断出其在较高能量的光谱范围内具有良好的透过率.展开更多
Cluster science as a bridge linking atomic molecular physics and condensed matter inspired the nanomaterials development in the past decades, ranging from the single-atom catalysis to ligand-protected noble metal clus...Cluster science as a bridge linking atomic molecular physics and condensed matter inspired the nanomaterials development in the past decades, ranging from the single-atom catalysis to ligand-protected noble metal clusters. The corresponding studies not only have been restricted to the search for the geometrical structures of clusters, but also have promoted the development of cluster-assembled materials as the building blocks. The CALYPSO cluster prediction method combined with other computational techniques have significantly stimulated the development of the cluster-based nanomaterials. In this review, we will summarize some good cases of cluster structure by CALYPSO method, which have also been successfully identified by the photoelectron spectra experiments. Beginning with the alkali-metal clusters, which serve as benchmarks, a series of studies are performed on the size-dependent elemental clusters which possess relatively high stability and interesting chemical physical properties. Special attentions are paid to the boron-based clusters because of their promising applications. The NbSi12 and BeB16 clusters, for example, are two classic representatives of the silicon-and boron-based clusters, which can be viewed as building blocks of nanotubes and borophene. This review offers a detailed description of the structural evolutions and electronic properties of medium-sized pure and doped clusters, which will advance fundamental knowledge of cluster-based nanomaterials and provide valuable information for further theoretical and experimental studies.展开更多
文摘近年来,随着快速康复外科理念的进一步深化,许多传统的外科康复理念正在面临着挑战、改革与创新。快速康复外科（fast track surgery,FTS or enhanced recovery after surgery,ERAS）作为一种多模式管理医疗新流程已经广泛应用于外科领域中[1],并贯穿于手术的各个阶段[2]。
文摘基于第一性原理超软赝势平面波方法,对钙钛矿结构NaCaF3晶体的电子结构与光学性质进行了研究.对NaCaF3晶体的结构进行了几何优化,计算了其能带结构、态密度、介电函数、能量损失函数、反射光谱和吸收光谱,获得了相关的光学性质.研究结果表明NaCaF3晶体是间接带隙化合物并具有宽带隙,而且表现出光学各向异性,其光反射峰值的位置和能量损失函数计算的结果相吻合,光学吸收边在4.989 e V处.此外,根据介电函数虚部的色散关系可推断出其在较高能量的光谱范围内具有良好的透过率.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.U1804121 and 11304167)
文摘Cluster science as a bridge linking atomic molecular physics and condensed matter inspired the nanomaterials development in the past decades, ranging from the single-atom catalysis to ligand-protected noble metal clusters. The corresponding studies not only have been restricted to the search for the geometrical structures of clusters, but also have promoted the development of cluster-assembled materials as the building blocks. The CALYPSO cluster prediction method combined with other computational techniques have significantly stimulated the development of the cluster-based nanomaterials. In this review, we will summarize some good cases of cluster structure by CALYPSO method, which have also been successfully identified by the photoelectron spectra experiments. Beginning with the alkali-metal clusters, which serve as benchmarks, a series of studies are performed on the size-dependent elemental clusters which possess relatively high stability and interesting chemical physical properties. Special attentions are paid to the boron-based clusters because of their promising applications. The NbSi12 and BeB16 clusters, for example, are two classic representatives of the silicon-and boron-based clusters, which can be viewed as building blocks of nanotubes and borophene. This review offers a detailed description of the structural evolutions and electronic properties of medium-sized pure and doped clusters, which will advance fundamental knowledge of cluster-based nanomaterials and provide valuable information for further theoretical and experimental studies.
