Assessment of the basis set effect on the structural and electronic properties of organic-protected gold nanoclusters

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• 作者：Francesco Muniz-Miranda ; Maria Cristina Menziani…
• 关键词：DFT ; Au ; nanoclusters ; Basis set
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：135
• 期：4
• 全文大小：1,371 KB
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• 作者单位：Francesco Muniz-Miranda (1)
  Maria Cristina Menziani (1)
  Alfonso Pedone (1)
  
  1. Department of Chemical and Geological Sciences (DSCG), University of Modena and Reggio Emilia (UniMoRE), Via G. Campi 103, 41125, Modena, Italy
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

We have investigated the structural and optical properties of five monolayer-protected gold nanoclusters with a combination of exchange–correlation functionals, namely B-PBE for the geometry relaxation and CAM-B3LYP for the time-dependent calculations. We have tested the accuracy of five different basis sets in reproducing the experimental structures of these nanoclusters, and we have found that even a rather small basis set (single zeta) can outperform a significantly larger one (double zeta) if some selected atoms are treated with polarization functions. Namely, the sulfur and phosphorous atoms of the capping thiols and phosphines usually are hypervalent when bonded to the gold inner core; therefore, polarization functions allow them significantly more structural flexibility. With the two best performing basis sets, we carried out optical calculations and found that the resulting UV–Vis profiles are largely similar, in particular the energy and orbital contributions of the optical gaps are very close. The results support the use of the small basis set proposed here to investigate larger nanoclusters with general hybrid and range-corrected hybrid functionals.