Diameter dependence of TO phonon frequencies and the Kohn anomaly in armchair single-wall carbon nanotubes
نویسندگان
چکیده
Hagen Telg,1,* Erik H. Hároz,1,2 Juan G. Duque,3 Xiaomin Tu,4 Constantine Y. Khripin,4 Jeffrey A. Fagan,4 Ming Zheng,4 Junichiro Kono,2 and Stephen K. Doorn1,† 1Center for Integrated Nanotechnologies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA 2Department of Electrical and Computer Engineering, Rice University, Houston, Texas 77005, USA 3Chemistry Division, Physical Chemistry and Applied Spectroscopy (C-PCS), Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA 4Materials Science and Engineering Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA (Received 16 October 2014; revised manuscript received 24 November 2014; published 15 December 2014)
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 کاملRadius Dependence of Hydrogen Storage Inside Single Walled Carbon Nanotubes in an Array
In this study, we have investigated radius dependence of hydrogen storage within armchair (n,n) single walled carbon nanotubes (SWCNT) in a square arrays. To this aim, we have employed equilibrium molecular dynamics (MD) simulation. Our simulations results reveal that radius of carbon nanotubes are an important and influent factor in hydrogen distribution inside carbon nanotubes and consequentl...
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 کاملCoherent phonons in carbon nanotubes and graphene
We review recent studies of coherent phonons (CPs) corresponding to the radial breathing mode (RBM) and G-mode in single-wall carbon nanotubes (SWCNTs) and graphene. Because of the bandgap-diameter relationship, RBM-CPs cause bandgap oscillations in SWCNTs, modulating interband transitions at terahertz frequencies. Interband resonances enhance CP signals, allowing for chirality determination. U...
متن کامل