四川大学学报（自然科学版）2025，Vol.62Issue(6)：1447-1455,9.DOI:10.19907/j.0490-6756.250068
团簇组装一维过渡金属卤化物原子线的理论研究
Theoretical study of cluster-assembled one-dimensional transition metal halide atomic wires
摘要
Abstract
One-dimensional atomic wires,with well-defined chemical formula,precise structures,and atomi-cally sharp surfaces free of dangling bonds,serve as building blocks for developing new materials and device designing atomic-level devices.In this paper,the structure,electronic structure and magnetic properties of various 1D transition metal halide atomic wires were systematically investigated via the first-principles high-throughput calculations.A series of single atomic wires with the stoichiometry MCl4(where M denotes a 3d,4d,5d transition metal)and various elemental compositions were assembled by octahedral clusters.The ef-fects of cluster assembly mode and halogen coordination environment on the physical properties of atomic wires are revealed.Computational results show that the transition metal halide atomic wires have rich elec-tronic structure and magnetic properties,including semiconducting phases with band gaps ranging from 0.05 to 4.25 eV,and magnetic states including ferromagnetism,semimetallicity,and antiferromagnetism.The magnetic exchange energies reach up to 440 meV,indicating that the magnetic atomic wires possess the high transition temperatures.The existence of two possible structural phases consisting of two chlorine atoms con-nected to each other by interconnecting the octahedral co-vertexes and the co-diagonal edges,with the energy difference between the two phases being up to 0.75 eV,makes the MCl4 atomic wires usable for phase-change storage,spintronic devices,and so on.关键词
一维原子线/过渡金属卤化物/团簇组装/磁性半导体Key words
One-dimensional atomic wires/Transition metal halides/Cluster assembly/Magnetic semicon-ductors分类
数理科学引用本文复制引用
张馨晨,周思,赵纪军..团簇组装一维过渡金属卤化物原子线的理论研究[J].四川大学学报（自然科学版）,2025,62(6):1447-1455,9.基金项目
国家自然科学基金(12222403,12474168) （12222403,12474168）
