密度泛函理论对Pb_nS(n=1～13)团簇结构和电子性质的研究
밀도범함이론대Pb_nS(n=1～13)단족결구화전자성질적연구
Density functional theory study on the structure and electronic properties of Pb_nS(n=1～13) clusters
  • 万方数据
    原子与分子物理学报 원자여분자물이학보
    CHINESE JOURNAL OF ATOMIC AND MOLECULAR PHYSICS
    2009年 5期 841-847 ,共7页

    伍良福%赵冬秋%黄晓伟%李蕴才%杜祖亮

    오량복%조동추%황효위%리온재%두조량

    Pb_nS团簇%基态结构%电子性质 Pb_nS糰簇%基態結構%電子性質
    Pb_nS단족%기태결구%전자성질
    Pb_nS clusters%the ground state structures%electronic properties
    利用密度泛函理论中的广义梯度近似(GGA)对Pb_nS(n=1～13)团簇进行几何结构优化,并对能量和频率进行计算,得到了Pb_nS(n=1～13)团簇的基态结构和稳定结构.计算结果表明:Pb_nS团簇的平均结合能比Pb_n团簇的平均结合能要大,且n=4和10为Pb_nS团簇的幻数.在Pb_nS团簇中,电荷都是从Pb原子向S原子转移且以共价键和离子键共存.
    이용밀도범함이론중적엄의제도근사(GGA)대Pb_nS(n=1～13)단족진행궤하결구우화,병대능량화빈솔진행계산,득도료Pb_nS(n=1～13)단족적기태결구화은정결구.계산결과표명:Pb_nS단족적평균결합능비Pb_n단족적평균결합능요대,차n=4화10위Pb_nS단족적환수.재Pb_nS단족중,전하도시종Pb원자향S원자전이차이공개건화리자건공존.
    Geometric structures of Pb_nS(n=1～13) clusters are optimized using the generalized gradient approximation(GGA) density functional theory,The energy and frequency are calculated,the ground state structures and equilibrium structures of Pb_nS(n=1～13)clusters are obtained.The calculated results show that the average binding energy of Pb_nS clusters is higher than that of Pb_n clusters,and 4 and 10 are the magic numbers of Pb_nS clusters.Charge transfers from the Pb atom to the S atom and co-existence of ionic and covalent bonding in Pb_nS clusters.
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