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Title: Surface functionalities of nitric acid treated carbon – A density functional theory based vibrational analysis
Authors: Mahalakshmy, R
Indraneel, P
Viswanathan, B
Keywords: Theoretical chemistry;Density functional theory;Vibrational spectroscopy;Surface chemistry;Carbon;Functional groups
Issue Date: Mar-2009
Publisher: CSIR
Abstract: The appropriate combination of surface functionalities and their relative contribution to the total surface functionalities of oxidized carbon by nitric acid are evaluated by density functional theory calculations. Though the computed and experimental spec-tra do not exactly match in all respects, the methodology adopted has a definite role in understanding the complex surface function-alities of treated carbon.
Page(s): 352-356
ISSN: 0376-4710
Appears in Collections:IJC-A Vol.48A(03) [March 2009]

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