利用扫描隧道显微术、扫描隧道谱和密度泛函理论研究了茚并[1,2-b]芴-6,12-二酮(IFDO)在Au(111)表面形成的组装结构及其中分子轨道能级的变化.结果表明, IFDO在Au(111)表面通过分子间氢键沿鱼骨重构结构形成一维自组装分子链;位于组装...利用扫描隧道显微术、扫描隧道谱和密度泛函理论研究了茚并[1,2-b]芴-6,12-二酮(IFDO)在Au(111)表面形成的组装结构及其中分子轨道能级的变化.结果表明, IFDO在Au(111)表面通过分子间氢键沿鱼骨重构结构形成一维自组装分子链;位于组装结构中的分子的最低未占轨道相对孤立分子向费米能级方向发生0.16~0.32 e V的位移,且位移大小与分子同周围分子形成氢键的数目和方式有关.通过定量地对比不同氢键环境中分子的轨道能量位移与周围分子极化能大小的变化趋势,发现周围分子的瞬时极性是造成组装结构中IFDO分子轨道能量变化的主要因素.而周围分子的诱导极性则对缺陷结构处分子的轨道能级有不可忽略的影响.实验测得的IFDO分子轨道的能量变化来自于周围分子各向异性的瞬时极性和诱导极性的共同作用.展开更多
Realization of nontrivial band topology in condensed matter systems is of great interest in recent years.Using first-principles calculations and symmetry analysis,we propose an exotic topological phase with tunable fe...Realization of nontrivial band topology in condensed matter systems is of great interest in recent years.Using first-principles calculations and symmetry analysis,we propose an exotic topological phase with tunable ferromagnetic Weyl fermions in a halfmetallic oxide CrP_(2)O_(7).In the absence of spin–orbit coupling(SOC),we reveal that CrP_(2)O_(7) possesses a hybrid nodal ring.When SOC is present,the spin-rotation symmetry is broken.As a result,the hybrid nodal ring shrinks to discrete nodal points and forms different types of Weyl points.The Fermi arcs projected on the(100)surface are clearly visible,which can contribute to the experimental study for the topological properties of CrP_(2)O_(7).In addition,the calculated quasiparticle interference patterns are also highly desirable for the experimental study of CrP_(2)O_(7).Our findings provide a good candidate of ferromagnetic Weyl semimetals,and are expected to realize related topological applications with their attracted features.展开更多
文摘利用扫描隧道显微术、扫描隧道谱和密度泛函理论研究了茚并[1,2-b]芴-6,12-二酮(IFDO)在Au(111)表面形成的组装结构及其中分子轨道能级的变化.结果表明, IFDO在Au(111)表面通过分子间氢键沿鱼骨重构结构形成一维自组装分子链;位于组装结构中的分子的最低未占轨道相对孤立分子向费米能级方向发生0.16~0.32 e V的位移,且位移大小与分子同周围分子形成氢键的数目和方式有关.通过定量地对比不同氢键环境中分子的轨道能量位移与周围分子极化能大小的变化趋势,发现周围分子的瞬时极性是造成组装结构中IFDO分子轨道能量变化的主要因素.而周围分子的诱导极性则对缺陷结构处分子的轨道能级有不可忽略的影响.实验测得的IFDO分子轨道的能量变化来自于周围分子各向异性的瞬时极性和诱导极性的共同作用.
基金This work is supported by the National Natural Science Foundation of China(NSFC,Grant Nos.11674148,11334003,and 11847301)the Guangdong Natural Science Funds for Distinguished Young Scholars(No.2017B030306008)+5 种基金the Fundamental Research Funds for the Central Universities(Nos.cqu2018CDHB1B01,2019CDXYWL0029,and 2019CDJDWL0005)the China Postdoctoral Science Foundation(No.2019M652686)the Natural Science Basic Research plan in Shaanxi Province of China(Grant No.2018JQ1083)the Scientific Research Program Funded by Shaanxi Provincial Education Department(Grant No.17JK0041)the Baoji University of Arts and Sciences Key Research(Grant No.:ZK2017009)the Science,Technology,and Innovation Commission of Shenzhen Municipality(No.ZDSYS20170303165926217).
文摘Realization of nontrivial band topology in condensed matter systems is of great interest in recent years.Using first-principles calculations and symmetry analysis,we propose an exotic topological phase with tunable ferromagnetic Weyl fermions in a halfmetallic oxide CrP_(2)O_(7).In the absence of spin–orbit coupling(SOC),we reveal that CrP_(2)O_(7) possesses a hybrid nodal ring.When SOC is present,the spin-rotation symmetry is broken.As a result,the hybrid nodal ring shrinks to discrete nodal points and forms different types of Weyl points.The Fermi arcs projected on the(100)surface are clearly visible,which can contribute to the experimental study for the topological properties of CrP_(2)O_(7).In addition,the calculated quasiparticle interference patterns are also highly desirable for the experimental study of CrP_(2)O_(7).Our findings provide a good candidate of ferromagnetic Weyl semimetals,and are expected to realize related topological applications with their attracted features.
