First-principles investigation of chemical modification on two-dimensional iron–phthalocyanine sheet

Successful synthesis of single iron–phthalocyanie(FePc) framework layer on substrate and its transferrable properties open the door for decorating the separately distributed transition metals for exploring the diverse properties. We have studied the effects of chemical modification on two-dimensional FePc organometallic framework with density functional theory. For simplicity, the non-metal atoms with variant valence electrons are used as prototypes to estimate the effects from chemical modifications with different functional groups. The thermo-stabilities of the non-metal atom decorated complex sheet materials have been estimated by the first-principles constant energy molecular dynamic simulations. Upon the nonmetal atom adsorption, the magnetic moment could be changed from 2 μBto 0, 1, 2, and 3 μBper unit cell for the case of tetra-, penta-, hexa-, and hepta-valent non-metal modifications, respectively, showing interesting promise to tailor its magnetic properties for potential applications.     

Lebesgue-Stieltjes形式的Choquet积分Ⅱ

研究了Lebesgue-Stieltjes形式的Choquet积分的收敛性定理,如单调收敛定理、法都引理、控制收敛定理等.     

水分子对Cl在Fe(111)面吸附影响的密度泛函理论研究

为了探究H_2O对Cl在Fe表面吸附的影响机制,采用密度泛函理论研究了H_2O分子影响前后Cl在Fe(111)表面吸附的稳定构型、吸附性质以及电子特性.研究表明:Cl能够稳定吸附在Fe(111)面的Top位(T位)和HCP Hollow位(H位),且H位的吸附能高于T位;由于H位吸附构型具有特殊的成键结构,引入H_2O分子后,Cl在H位的吸附构型会发生改变;Cl能促进Fe(111)面氧化,H_2O分子能促使Fe(111)面解离,Cl-H_2O的协同作用能降低Fe(111)面的化学稳定性;Cl的3p轨道与Fe的3d轨道杂化耦合形成Cl-Fe键,H_2O分子引入后能改变H位吸附Cl-Fe键的成键性质.