原子与分子物理学报Issue(5)：740-745,6.DOI:10.3969/j.issn.1000-0364.2014.05.010
金属Cr9团簇与DNA／RNA碱基相互作用的密度泛函理论研究
Density Functional Theory study on interaction between Cr9 clusters and nucleobases
摘要
Abstract
The pattern of interaction between Cr9 Clusters and nucleobases was studied using Density Functional Theory (DFT) and B3LYP/6-31+G* * method .By applying the potential energy surface scanning method and the calculation of the binding energy ,the distribution of the degree of stability of the Cr 9 cluster -base conjugate complexes was obtained .It was found that Cr9 cluster prefer to bind with the ring nitrogen atom and the oxygen at-om of the nucleobases .The analyzing of the frontier orbits showed that for complexes with greater binding ener-gies ,their HOMOs were the hybridization of the Cr -d and N/O-p orbits and covalent interaction is main cause of the binding ;for the complexes with smaller binding energies ,no overlapping exists between Cr9 cluster and base , and the van de Waal’s interaction is the main cause of their binding .This study has significant potential influence on both revealing the impact of Cr clusters on living organisms and detecting Cr c lusters within organisms .关键词
铬团簇/碱基/密度泛函理论/势能面/结合能Key words
Chromium clusters/Nucleobases/DFT/Potential energy surface/Binding energy分类
数理科学引用本文复制引用
李振彰,王先菊,孙光东,王宙斐..金属Cr9团簇与DNA／RNA碱基相互作用的密度泛函理论研究[J].原子与分子物理学报,2014,(5):740-745,6.基金项目
广东省高等学校人才引进基金（2009109）；国家自然科学基金 （）
