Document Detail

Metal-doped carbon nanotubes interacting with vitamin C.
MedLine Citation:
PMID:  23138524     Owner:  NLM     Status:  Publisher    
In this paper, the structural, electronic and magnetic properties of carbon nanotubes doped with Al, Fe, Mn and Ti atoms interacting with vitamin C molecules are studied through first principles simulations based on the density functional theory. The charge transfers are obtained from the vitamins into the tubes for adsorption and substitutional doping cases. The highest binding energies of vitamin C molecules are calculated for the Al substitutional and Ti adsorbed cases, with values of about 1.20 and 3.26 eV, respectively. The results demonstrated that, depending on doping, the spin polarizations and the conductance characters of the systems can change, which could be relevant to improve the molecule adsorption on carbon nanostructures.
Alisson R Cadore; Ivana Zanella; Vivian M de Menezes; Jussane Rossato; Ronaldo Mota; Solange B Fagan
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-9
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-9     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Departamento de Física, Universidade Federal de Minas Gerais, UFMG, 31270-901, Belo Horizonte, MG, Brazil.
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