Vibrational and Electronic Structure Analysis of a Carbon Dioxide Interaction with Functionalized Single-Walled Carbon Nanotubes

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• 作者：Edson Nunes Costa Paura ; Wiliam F. da Cunha ; Pedro H. de Oliveira Neto ; Geraldo M. e Silva ; Joao B. L. Martins ; Ricardo Gargano
• 刊名：The Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：April 4, 2013
• 年：2013
• 卷：117
• 期：13
• 页码：2854-2861
• 全文大小：429K
• 年卷期：v.117,no.13(April 4, 2013)
• ISSN：1520-5215

文摘

Electronic and vibrational properties of different single-walled carbon nanotubes (SWNTs) interacting with a CO₂ molecule are investigated through the use of density functional theory (DFT) calculations and the discrete variable representation (DVR) method, respectively. We observed a considerable geometry difference between pristine and doped nanotubes. Consequently, a greater binding energy between the former type of nanotubes and the adsorbing molecule is achieved, a fact that finds experimental support and leads us to consider cobalt-doped nanotubes as promising candidates for chemical sensors. From the vibrational point of view, we note that the zigzag chirality tends to present higher values of vibrational frequencies for most of the states considered regardless of the nanotubes being doped or not. The potential energy curves (PECs) for the interactions between CO₂ and all of the considered nanotubes together with spectroscopic constants are provided, and the reliability of the performed calculations makes the data a useful source of comparison for future works.