CAJ | 학술논문

基于密度泛函理论中的广义梯度近似系统研究Mn（SiO2）3（M＝Fe，Co，Ni；n＝1-3）团簇的几何结构、光电性质和磁学性质。结果表明：Fe， Co原子相对于Ni原子更易于在（ SiO2）3团簇上聚集；通过分析团簇的分裂途径及其产物，发现稳定性较好的氧化硅是一种很好的用于负载过渡金属“岛膜”的载体材料；Mn（SiO2）3团簇的能隙恰好位于近红外光谱范围内。通过磁性分析发现，该复合团簇的磁矩主要局域在过渡金属原子周围，而且，Fe2（ SiO2）3和Co3（ SiO2）3具有相对较大的磁矩，这主要源于过渡金属原子的d轨道间相互耦合。能隙和磁性两方面性质进一步肯定了二氧化硅磁性复合材料在医学界被用作光动力靶向治疗的可观前景。
기우밀도범함이론중적엄의제도근사계통연구Mn（SiO2）3（M＝Fe，Co，Ni；n＝1-3）단족적궤하결구、광전성질화자학성질。결과표명：Fe， Co원자상대우Ni원자경역우재（ SiO2）3단족상취집；통과분석단족적분렬도경급기산물，발현은정성교호적양화규시일충흔호적용우부재과도금속“도막”적재체재료；Mn（SiO2）3단족적능극흡호위우근홍외광보범위내。통과자성분석발현，해복합단족적자구주요국역재과도금속원자주위，이차，Fe2（ SiO2）3화Co3（ SiO2）3구유상대교대적자구，저주요원우과도금속원자적d궤도간상호우합。능극화자성량방면성질진일보긍정료이양화규자성복합재료재의학계피용작광동력파향치료적가관전경。
Equilibrium geometries, electronic and magnetic properties of Mn(SiO2)3(M = Fe,Co,Ni;n =1 -3) clusters are systematically studied employing density functional theory with a generalized gradient approximation. It shows that Fe and Co atoms are easier to congregate on ( SiO2 ) 3 cluster than Ni atoms. It is found that stabler silica is an excellent matrix materials to carry islands of transition-metals. Energy gaps of Mn(SiO2)3(M=Fe,Co,Ni;n=1-3) clusters lie in near infrared radiation region. In analysis of magnetism, it is found that their magnetic moments are mainly located on transition-metal atoms. Fe2 ( SiO2 ) 3 and Co3 ( SiO2 ) 3 have greater magnetic moments, owing to coupling between d orbits of transition-metal atoms. Energy gap and magnetic property affirm a considerable foreground of magnetic-mulriple silica used for photodynamic target therapy in medical stage.