Theoretical analysis of non-linear optical properties for chemically modified single wall carbon nanotubes

Química Nova

Carvalho, Ana Cláudia M.¹  Santos, Hélio F. Dos¹  Universidade Federal de Itajubá, Itajubá, Brasil¹  Junqueira, Geórgia M. A.¹  Universidade Federal de Juiz de Fora, Juiz de Fora, Brasil¹  Silva Jr., Antônio M. Da¹ 

关键词: SWNT;    NLO;    ab-initio.;   

DOI  :  10.1590/S0100-40422009000200009

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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】

Unknown