Electronic structure and chemical reactivity of carbon nanotubes: a chemist's view.
نویسنده
چکیده
A qualitative description of the electronic structure of single-wall carbon nanotubes from a chemical perspective is presented using real-space orbital representations and traditional concepts of aromaticity, orbital symmetry and frontier orbitals. This unusual view of carbon nanotubes allows us to merge the solid-state physics description of band structures with the molecular orbitals framework of reaction mechanisms used in organic chemistry and to predict intriguing chemical selectivity based on electronic structure.
منابع مشابه
Chemistry and electronics of carbon nanotubes go together.
One of the critical issues for the application of single-wall carbon nanotubes (SWCNTs) in nanoelectronics is the control of their electronic properties, which can be either metallic or semiconducting in their pristine form, depending on their diameter and chirality. Since all known preparative methods yield mixtures of metallic and semiconducting nanotubes, extensive research has been devoted ...
متن کاملA First-Principles Study on Interaction between Carbon Nanotubes (10,10) and Gallates Derivatives as Vehicles for Drug Delivery
First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...
متن کاملTheoretical study of interaction of 4-amino phenyl-azobenzene with (SWCNTs), A DFT method
The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene ...
متن کاملTheoretical study of interaction of 4-amino phenyl-azobenzene with (SWCNTs), A DFT method
The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene ...
متن کاملTheoretical Study on the Chemical Reactivity in the Armchair Single-walled Carbon Nanotube: Proton and Methyl Group Transfer
Proton transfer (PT) and methyl group transfer (MGT) occurring in small biomimetic systems, Formamide-Formamidic acid (FA-FI), and N-formyl-N-methylformamide-(E)-methyl N-formylformimidate (NMFA-NMFI) are investigated in the gas phase and in single-walled carbon nanotubes by using the density functional theory and the ONIOM approach. It is shown that PT reaction is disfavoured in single-walled ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Chemphyschem : a European journal of chemical physics and physical chemistry
دوره 5 5 شماره
صفحات -
تاریخ انتشار 2004