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\begin{document}

\title{Theoretical study on the nature of Gold-X(IVA) interaction}



\author[1]{Wanli Zhang}%
\author[1]{Xinying Li}%
\affil[1]{Henan University}%


\vspace{-1em}



  
  \date{May 23, 2024}


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\begin{abstract}
Structures, stabilities, and interactions of AuX (X = C - Pb) series are
theoretically investigated at CCSD(T) and B3LYP levels with extend basis
sets. Natural bond orbital analysis shows that the Au-X interaction is
resulted by the overlap of sp hybrid on X and 6s5d hybrid on Au atom.
Laplacian and total electronic energy density values at BCP shows the
``intermediate type'' of Au-X (X = Si, Ge, Sn, Pb) interactions and
covalent type of Au-C interaction. Moreover, analysis of electron
density deformation shows pronounced charge accumulation in the middle
of the region between lighter X and Au, suggesting obvious covalent
character of interaction. ELF shows increased covalency from X = Pb to X
= C. Energy decomposition analysis shows positive steric contribution
and negative quantum contributions to the Au-X interactions. Comparing
the interaction energy of AuC with other AuX series, the decrease of
interaction strength between them is caused by the positive contribution
of steric effect and the negative contribution of quantum and
electrostatic effects. Steric charge distribution shows interaction type
causes effects to distribution of steric charge. And steric energy is
correlated positively with the total interaction energy and correlated
positively with the steric charge deformation at BCP.%
\end{abstract}%



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