宁夏大学学报（自然科学版）2025，Vol.46Issue(2)：143-149,7.
一维受限反铁磁链MnSe2的结构和性质
Structure and Properties of One-Dimensional Confined Antiferromagnetic Chain MnSe2
摘要
Abstract
One-dimensional(1D)magnetic systems exhibit pronounced quantum confinement effects and host a variety of intriguing quantum phenomena and behaviors.It is crucial to discover more novel 1D magnetic con-fined systems and explore their unique properties.This study employed first-principles calculation methods to acquire the interaction between(8,8)carbon nanotube(CNT)and elemental Mn and Se,and others,which can be fitted by confined potentials.Through crystal structure prediction methods,a novel 1D MnSe2 nanowire was identified as stable when encapsulated within a(8,8)carbon nanotube.The corresponding two-dimensional topology of this structure exhibits a unique pentagonal ring configuration.Molecular dynamic simu-lations confirm the thermal stability of this structure at room temperature.Electronic band structure calculations based on confined potentials demonstrate the insulating properties of 1D MnSe2,and the magnetic ground state of the system is antiferromagnetic.Based on the Heisenberg model and Monte Carlo simulations,the magnetic transition temperature was estimated to be approximately 28 K.Finally,a combined system of MnSe2 encapsu-lated in CNT was constructed,and its structural and electronic properties were calculated,which confirms the reliability of the confined potential model.关键词
反铁磁链/受限体系/结构预测Key words
antiferromagnetic chain/confined systems/crystal structure prediction分类
数理科学引用本文复制引用
丁驰,鲁清,孙建,朱怡杰,王晓梦..一维受限反铁磁链MnSe2的结构和性质[J].宁夏大学学报（自然科学版）,2025,46(2):143-149,7.基金项目
重点新材料研发及应用国家科技重大专项项目(2024ZD0607000) （2024ZD0607000）
江苏省卓越博士后项目(2024ZB002) （2024ZB002）
