CAJ | 학술논문

利用基于密度泛函理论的第一性原理方法,在广义梯度近似 (GGA)下对Ga_(2n)(n=1～4)团簇进行了几何结构优化和结合能计算,并对其电子结构及成键特性进行了分析.结果表明,Ga_2,Ga_4团簇的基态都是自旋极化态,Ga_6团簇的能量局域极小的八面体结构也具有自旋极化;这些团簇的最外层分子轨道的空间分布是对称的,最外层分子轨道之间的能量相差很小,最外层分子轨道的近简并引起了自旋极化;对称性较高的团簇容易形成近简并的最外层分子轨道.
이용기우밀도범함이론적제일성원리방법,재엄의제도근사 (GGA)하대Ga_(2n)(n=1～4)단족진행료궤하결구우화화결합능계산,병대기전자결구급성건특성진행료분석.결과표명,Ga_2,Ga_4단족적기태도시자선겁화태,Ga_6단족적능량국역겁소적팔면체결구야구유자선겁화;저사단족적최외층분자궤도적공간분포시대칭적,최외층분자궤도지간적능량상차흔소,최외층분자궤도적근간병인기료자선겁화;대칭성교고적단족용역형성근간병적최외층분자궤도.
Density-functional theory with generalized gradient approximation for the exchange-correlation potential has been used to calculate the geometries structure and binding energy of Ga~(2n)(n=1～4)clusters. Their electronic structures and bond properties are analyzed. The calculated results show that the lowest energy structures of Ga_2 and Ga_4 clusters are spin polarized. The octahedral structure is a local energy minimum geometry of Ga_6 and it is spin polarized too. For these clusters, The spatial distribution of the outermost molecular orbitals are symmetrical and these orbitals are nearly degenerate in energy leading to spin polarization. Degenerate outermost molecular orbitals is more easily formed when cluster has higher symmetry.