原子与分子物理学报
原子與分子物理學報
원자여분자물이학보
CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
2008年
1期
34-40
,共7页
原子与分子理论%最低能量结构%密度泛函理论%BenNa团簇
原子與分子理論%最低能量結構%密度汎函理論%BenNa糰簇
원자여분자이론%최저능량결구%밀도범함이론%BenNa단족
atomic and molecular theory%lowest-energy structure%density functional theory%BenNa clusters
基于密度泛函理论研究了BenNa(n=2～14)团簇的最低能量结构及其电子性质,具体采用的计算方法是B3LYP/6-311G(d).对于每一尺寸的团簇,我们从多个可能构型出发来寻找其最低能量结构.计算结果表明:钠原子易于附着在铍团簇的表面;Be4Na和Be9Na均具有较高的平均结合能及能隙,n=4,9是团簇的幻数;在所有的BenNa(n=2～14)团簇中,钠原子均失去电子;随着团簇尺寸n的增大,团簇内部原子间的相互作用是共价键和金属键共存.
基于密度汎函理論研究瞭BenNa(n=2～14)糰簇的最低能量結構及其電子性質,具體採用的計算方法是B3LYP/6-311G(d).對于每一呎吋的糰簇,我們從多箇可能構型齣髮來尋找其最低能量結構.計算結果錶明:鈉原子易于附著在鈹糰簇的錶麵;Be4Na和Be9Na均具有較高的平均結閤能及能隙,n=4,9是糰簇的幻數;在所有的BenNa(n=2～14)糰簇中,鈉原子均失去電子;隨著糰簇呎吋n的增大,糰簇內部原子間的相互作用是共價鍵和金屬鍵共存.
기우밀도범함이론연구료BenNa(n=2～14)단족적최저능량결구급기전자성질,구체채용적계산방법시B3LYP/6-311G(d).대우매일척촌적단족,아문종다개가능구형출발래심조기최저능량결구.계산결과표명:납원자역우부착재피단족적표면;Be4Na화Be9Na균구유교고적평균결합능급능극,n=4,9시단족적환수;재소유적BenNa(n=2～14)단족중,납원자균실거전자;수착단족척촌n적증대,단족내부원자간적상호작용시공개건화금속건공존.
The lowest-energy structures and electronic properties of BenNa(n=2～14) clusters were studied by using density-functional theory (DFT) at B3LYP/6-311G (d) level. The equilibrium geometries of BenNa clusters with size up to n=14 were determined from a number of possible structural isomers at each size. Our results indicate that Na prefers to be on the periphery of Be clusters. Both Be4Na and Be9Na clusters were found to be particularly stable with higher binding energy and larger electronic gap. For all the BenNa clusters studied, we found charge transfers from Na to Be site and co-existence of covalent and metallic bonding characteristics.
