摘要
团簇是原子、分子或离子向体相物质转变的凝聚态,研究团簇的结构和性质即可以解释已知体相的结构和性质,又可以寻找潜在应用的多功能材料。本文采用全局搜索技术结合CCSD(T)方法研究了CoGe_(n)^(-/0)(n=2~11)团簇的基态结构和热力学稳定性。结果表明,阴离子团簇CoGe_(n)^(-)(n=2~11)的生长模式为:当n≤8时,是由一个钴原子取代Ge_(n+1)^(-)团簇基态结构中一个Ge原子而得的取代结构;当n=9时,是半笼结构;当n≥10时,则为笼型结构。中性团簇CoGe_(n)(n=2~11)的生长模式为:当n≤7时,是由一个钴原子取代Ge_(n+1)团簇基态结构中一个Ge原子而得的取代结构;当n=9时,形成半笼结构;当n≥10时,形成笼型结构。除了CoGe_(3)、CoGe_(6)和CoGe_(11)团簇外,中性团簇和阴离子团簇的基态结构基本相似。平均键能和二阶能量差分分析表明,CoGe_(10)^(-)团簇具有良好的热力学稳定性,有望成为新型多功能环保材料合适的构建单元。
Clusters are condensed phase in the transition from atom,molecular or ion into bulk substances.Study of structures and properties of clusters can not only explain the structures and properties of known bulk phases,but also search for multifunctional materials with potential appli-cations.The ground state structure and stability of CoGe_(n)^(-/0)(n=2~11)clusters were studied by using an unbiased global search technique and CCS-D(T)scheme.The results revealed that the structural growth pattern for anions is substitutional structure for n≤8 in which a Co atom was substituted for a Ge atom in the most stable structure of anionic Ge_(n+1)^(-)clusters,and is half-cage motif for n=9.Starting from n=10,it is preferred Co-encapsulat-ed configuration.The growth pattern of the most stable neutral CoGe_(n)(n=2~12)clusters is exhibited as follows:when n≤7,the Co atom replaces a Ge atom in Ge_(n+1) cluster;when n=9,the semi-cage structure is formed;when n≥10,cage structures is formed.The neutral ground state structures are similar to those of anions excluded CoGe_(3),CoGe_(6)and CoGe_(11) clusters.The analyses of averaged binding energy and second energy difference showed that CoGe_(10)^(-)cluster has good thermodynamic stability,and is expected to be a suitable building block for new multifunctional environmentally friend-ly materials.
作者
杨欣竹
董彩霞
杨桔材
Yang Xinzhu;Dong Caixia;Yang Jucai(School of Energy and Power Engineering,Inner Mongolia University of Technology,Inner Mongolia,010051;School of Mining and Technology,Inner Mongolia University of Technology,Inner Mongolia,010051)
出处
《当代化工研究》
2022年第18期40-43,共4页
Modern Chemical Research
基金
国家自然科学基金委2019年国家地区自然科学基金“过渡金属掺杂半导体(硅、锗)团簇的结构和性质研究”(项目编号:21863007)
内蒙古工业大学科学研究项目“过渡金属掺杂硅锗团簇结构与性质研究”(项目编号:BS2020023)
内蒙古自治区应用技术研究与开发资金计划“基于生态承载力的白云鄂博矿区区域生态环境可持续发展研究”(项目编号:JH20180633)。
关键词
基态结构
平均键能
二阶能量差分
稳定性
ground state structure
average binding energy
second energy difference
stability
