Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A

• 作 者: BingYin[1]Yuan-HeHuang[2]ZhenyiWen[1]ZhenyiJiang[3]
• 机 构: MOE Key Laboratory of Synthetic and Natural Functional Molecule Chemistry, College of Chemistry and
• 出 处: 第七届国际理论化学、分子模拟和生命科学研讨会暨科学计算和模拟软件发展平台学术交流会
• 发表日期: 2013年期

　　The structures, relative stabilities, vertical electron detachment energies and magnetic properties of a series of trinuclear clusters are explored via combined broken-symmetry DFT and ab initio study.Several exchange-correlation functionals are utilized to investigate the effects of different halogen elements and central atomson the properties of the clusters.These clusters are shown to possess stronger superhalogen properties thanpreviously reported dinuclear superhalogens.The calculated exchange coupling constants indicate the anti-ferromagneticcoupling between the transition metal ions.Spin density analysis demonstrates the importance of spin delocalization in determining the strengths of various couplings.Spin frustration is shown to occur insome of the trinuclear superhalogens.The coexistence of strong superhalogen properties and spin frustration implies the possibility of trinuclear superhalogens working as the building block of new materials of novelmagnetic properties.