Electronic properties of Ag- and CrO3-filled single-wall carbon nanotubes
نویسنده
چکیده
a Departamento de Ciências Exatas, Centro Universitário Franciscano, 97010-032 Santa Maria-RS, Brazil b Departamento de Fı́sica, Universidade Federal do Ceará, Caixa Postal 6030, Campus do Pici, 60455-900 Fortaleza, CE, Brazil c Instituto de Quı́mica, Universidade de São Paulo, Av. Prof. Lineu Prestes 748, São Paulo 05508-900, Brazil d Department of Physics and Department of Physics and Department of Electrical Engineering and Computer Science, Massachusetts Institute of Technology, Cambridge, MA 02139-4307, USA
منابع مشابه
Ab Initio Study of Chirality Effects Onphonon Spectra, Mechanical and Thermal Properties of Nearly Samediameter Single Wall Carbon Nanotubes
In this paper, we have used density functional perturbation theory (DFPT) and Pseudo-potential method to calculate the phonon spectrum, phonon density of states (DOS), specific heat capacity and mechanical properties of (5,5) armchair and (9,0) zigzag Single Wall Carbon Nanotubes (SWCNTs). Our calculations show that Young’s modulusfor (5,5) and (9,0) nanotubesare higher than 1TPa. We have also ...
متن کاملSulfur Dioxide Internal and External Adsorption on the Single-Walled Carbon Nanotubes: DFT Study
Density-functional theory is used to investigate sulfur dioxide physisorption inside and outside of single-wall carbon nanotube of (5,0) and (5,5). This study is conducted at B3LYP/6-31G* level of theory. Sulfur dioxide molecule is studied with axis oriented parallel or perpendicular to the nanotube wall. Both internal and external adsorption on nanotubes is increased with the angle of interact...
متن کاملInvestigation of the interaction of carbon dioxide fluid with internal and external single-wall carbon nanotubes by DFT
The effective parameters of (5, 0) and (5, 5) single-wall carbon nanotubes during the interaction with carbon dioxide as sensors are determined. The interaction of carbon dioxide molecules with internal and external walls of the nanotubes is studied using Gaussian 03 coding by density functional theory (DFT) at the B3LYP/6-311G level of theory. CO2 rotation around tube axles vertically and par...
متن کاملCO2 adsorption on the surface and open ended of Single wall carbon nanotubes (SWCNTs): A Comparative study
Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge...
متن کاملCO2 adsorption on the surface and open ended of Single wall carbon nanotubes (SWCNTs): A Comparative study
Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2005