铜与金的相互作用：简单密度泛函理论适用性的评价
Interaction of copernicium with gold: Assessment of applicability of simple density functional theories
摘要：
采用精确的从头算标量相对论耦合团簇方法进行关联处理，采用双组分相对论密度泛函理论考虑自旋相关的相对论效应，研究了112号元素Cn原子与Au团簇的相互作用.结果表明，在复杂系统中，采用简单的广义梯度泛函和杂化泛函的RDFT不能很好地描述Cn-Au键.
英文摘要：
Interactions of Cn (element 112) atoms with small Au clusters are studied using accurate ab initio scalar relativistic coupled cluster method for correlation treatment and two-component relativistic density functional theory (RDFT) to account for spin-dependent relativistic effect. The results demonstrate the failure of RDFT with simple generalized-gradient and hybrid functionals in describing Cn--Au bonds in complex systems.
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