Estudo teórico de propriedades ópticas não-lineares de nanotubos de carbono de parede única quimicamente modificados

Química Nova

Antônio M. Da Silva Jr.²  Geórgia M. A. Junqueira²  Hélio F. Dos Santos²  Ana Cláudia M. Carvalho¹ 

[1] ,Universidade Federal de Juiz de Fora Instituto de Ciências Exatas Departamento de QuímicaJuiz de Fora MG ,Brasil

关键词: SWNT;    NLO;    ab-initio;   

DOI  :  10.1590/S0100-40422009000200009

来源: SciELO

【 摘 要 】

Structure and first hyperpolarizability for a series of armchair a(5,5) chemically modified carbon nanotubes (CNT) were calculated at semiempirical and density functional levels of theory. The 4,4´-substituted stilbenes were selected as chromophore with substituents at position 4´ set to X=NO2, H, Cl, OH and NH2. The calculated values for static first hyperpolarizability (β) were almost linearly dependent on the electronic effect of the group X, increasing from NO2 to NH2. At DFT level the effect of inserting the chromophore in the CNT surface was to enhance the β value up to 70% relative to the free 4,4´-substituted stilbene.

【 授权许可】

CC BY-NC   
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