CAJ | 학술논문

基于第一性原理方法研究Cr原子链可能形成的几何结构与电子性质.计算表明：Cr原子链可形成线性型、二聚化型、平面之字型和梯型等一维原子链.梯型结构的原子链结合能最大,稳定性最好,二聚化型结构次之,然后是大角度的之字型结构、小角度的之字型结构,线性结构的结合能最小.其中二聚化结构原子链的能带表现出间接带隙的特征,大角度之字型结构原子链为半金属性,小角度之字型结构原子链的能带则表现为较强的金属性.同时还讨论了这些结构的相对稳定性以及各链式结构的电子能带、电荷密度等性质.
기우제일성원리방법연구Cr원자련가능형성적궤하결구여전자성질.계산표명：Cr원자련가형성선성형、이취화형、평면지자형화제형등일유원자련.제형결구적원자련결합능최대,은정성최호,이취화형결구차지,연후시대각도적지자형결구、소각도적지자형결구,선성결구적결합능최소.기중이취화결구원자련적능대표현출간접대극적특정,대각도지자형결구원자련위반금속성,소각도지자형결구원자련적능대칙표현위교강적금속성.동시환토론료저사결구적상대은정성이급각련식결구적전자능대、전하밀도등성질.
The structural stabilities and electronic structures of Cr atomic chains are studied by using first-principles plane wave pseudo-potential method based on the density functional theory.The present calculation results show that chromium can form planar chains in linear,zigzag,dimer,and ladder form one dimensional structures.The most stable geometry chain among the studied structures is the ladder-form chain.The dimer structure is found to be more stable than the zigzag one.Further more,the relative structural stability,the electronic energy bands,the density of states is discussed based on the ab initio calculations.