Comprehensive Summary The experimental investigation of rare-earth metal-metal bonds remains a challenge in the study of chemical bonds.Herein,we report the synthesis and characterization of a novel heteronuclear di-m...Comprehensive Summary The experimental investigation of rare-earth metal-metal bonds remains a challenge in the study of chemical bonds.Herein,we report the synthesis and characterization of a novel heteronuclear di-metallofullerene,ScY@C_(3v)(8)-C_(82),which contains a mixed rare-earth metal-metal bond.ScY@C_(3v)(8)-C_(82)was successfully synthesized by arc-discharging method and characterized by mass spectrometry,UV-vis-NIR spectroscopy and single-crystal X-ray diffraction crystallography,which unambiguously determined its molecular structure.Theoretical calculations were also performed to study the optimized positions of Sc-Y metallic dimer and the electronic configuration.The combined experimental and theoretical results confirmed that both Sc and Y atoms transfer two electrons to the C_(3v)(8)-C_(82)cage,i.e.,(ScY)4+@(C_(3v)(8)-C_(82))4-.In particular,a covalent Sc-Yσ2 bond,which has never been reported before,is proven to be formed inside C_(3v)(8)-C_(82)fullerene cage.This work presents a novel di-metallofullerene containing mixed rare-earth metal-metal bond and expands the understanding of metal-metal bonding of rare earth elements.展开更多
Hybrid organic–inorganic perovskites(HOIPs)are introducing exotic directions in the photovoltaic materials landscape.The coexistence of inversion symmetry breaking and spin–orbit interactions play a key role in thei...Hybrid organic–inorganic perovskites(HOIPs)are introducing exotic directions in the photovoltaic materials landscape.The coexistence of inversion symmetry breaking and spin–orbit interactions play a key role in their optoelectronic properties.We perform a detailed study on a recently synthesized ferroelectric layered HOIP,(AMP)PbI_(4)(AMP=4-aminomethyl-piperidinium).The calculated polarization and Rashba parameters are in excellent agreement with experimental values.展开更多
基金the National Science Foundation China(NSFC No.52172051)the NSF of Jiangsu Province(BK20200041)+2 种基金the Priority Academic Program Development of Jiangsu Higher Education Institutions(PAPD)A.R.-F.and J.M.P.thank the Spanish Ministry of Science(grant PID2020-112762GB-I00 funded by MCIN/AEl/10.13039/501100011033)the Generalitat de Catalunya(grant 2021 SGR 00110)and the URV for support.
文摘Comprehensive Summary The experimental investigation of rare-earth metal-metal bonds remains a challenge in the study of chemical bonds.Herein,we report the synthesis and characterization of a novel heteronuclear di-metallofullerene,ScY@C_(3v)(8)-C_(82),which contains a mixed rare-earth metal-metal bond.ScY@C_(3v)(8)-C_(82)was successfully synthesized by arc-discharging method and characterized by mass spectrometry,UV-vis-NIR spectroscopy and single-crystal X-ray diffraction crystallography,which unambiguously determined its molecular structure.Theoretical calculations were also performed to study the optimized positions of Sc-Y metallic dimer and the electronic configuration.The combined experimental and theoretical results confirmed that both Sc and Y atoms transfer two electrons to the C_(3v)(8)-C_(82)cage,i.e.,(ScY)4+@(C_(3v)(8)-C_(82))4-.In particular,a covalent Sc-Yσ2 bond,which has never been reported before,is proven to be formed inside C_(3v)(8)-C_(82)fullerene cage.This work presents a novel di-metallofullerene containing mixed rare-earth metal-metal bond and expands the understanding of metal-metal bonding of rare earth elements.
基金This project has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie grant agreement No.713679 and from the Universitat Rovira i Virgili(URV)J.M.P.and C.d.G thank the Spanish Ministry of Science(grants CTQ2017-87269-P and CTQ2017-83566-P)+3 种基金the Generalitat de Catalunya(grant 2017SGR629)for supportJ.M.P.also thanks ICREA foundation for an ICREA ACADEMIA awardH.G.acknowledges support from the National Postdoctoral Program for Innovative Talents(No.BX20190361)Guangdong Basic and Applied Basic Research Foundation(No.2019A1515110965).
文摘Hybrid organic–inorganic perovskites(HOIPs)are introducing exotic directions in the photovoltaic materials landscape.The coexistence of inversion symmetry breaking and spin–orbit interactions play a key role in their optoelectronic properties.We perform a detailed study on a recently synthesized ferroelectric layered HOIP,(AMP)PbI_(4)(AMP=4-aminomethyl-piperidinium).The calculated polarization and Rashba parameters are in excellent agreement with experimental values.
