Heat capacity of endohedral carbon nanotubes Rg@CNT (Rg = He, Ne, Ar and Kr)
| Autor: | Arghadip Koner, Narayanasami Sathyamurthy, Pradeep Kumar, Chandan Kumar |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Rare gas
Materials science Ab initio General Physics and Astronomy 02 engineering and technology Carbon nanotube 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Heat capacity Molecular physics 0104 chemical sciences law.invention law Molecular vibration Physics::Atomic and Molecular Clusters Physics::Chemical Physics Physical and Theoretical Chemistry 0210 nano-technology Harmonic oscillator Basis set Analytic function |
| Zdroj: | Chemical Physics Letters. 745:137251 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2020.137251 |
| Popis: | The molar heat capacity of a carbon nanotube encapsulating rare gas atoms He, Ne, Ar and Kr is predicted using the vibrational frequency values computed by ab initio Hartree-Fock method and Density Functional Theoretic method using the M06-2X functional and the 6-31G* basis set. The computed frequency values are compared with the results obtained using an analytical function proposed by Cox et al. (2007). The molar heat capacity results are interpreted in terms of a particle-in-a-cylinder model and a three-dimensional confined harmonic oscillator model. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect