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A DFT study of carbon monoxide adsorption on a Si4 nano-cluster

Nahali, M ; Sharif University of Technology | 2009

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  1. Type of Document: Article
  2. DOI: 10.1080/00268970903078583
  3. Publisher: 2009
  4. Abstract:
  5. Using the gradient-corrected hybrid density functional method of Predew, Burke, and Ernzerhof (PBEPBE) and the new hybrid meta-density functional method of Truhlar (MPW1B95), the geometry, adsorption energy, vibrational frequency, and charge distribution of carbon monoxide adsorption on a Si4 nano-cluster has been studied. Taking into account spin multicipility in the calculations, a new stable structure of CO absorbed on the Si4 cluster has been found, in addition to the previously reported structures. Exhaustive vibrational frequency analysis of optimized structures shows that some of the formerly reported structures have imaginary vibrational frequencies and are not proper stable structures. Thus, they do not represent real local energy minima. Also, CO vibrational frequency analysis shows that a significant change of vibrational frequency in the stable structures occurs. © 2009 Taylor & Francis
  6. Keywords:
  7. Adsorption energy ; DFT ; MPW1B95 ; PBEPBE ; Silicon cluster ; Adsorption energy ; DFT ; MPW1B95 ; PBEPBE ; Silicon cluster ; Adsorption ; Carbon monoxide ; Nanoclusters ; Probability density function ; Silicon ; Density functional theory
  8. Source: Molecular Physics ; Volume 107, Issue 17 , 2009 , Pages 1805-1810 ; 00268976 (ISSN)
  9. URL: https://www.tandfonline.com/doi/full/10.1080/00268970903078583