Methane Encapsulation in 51264 Clathrate Cage: A Theoretical Study

Forfattere

Nøgleord:

DFT, interaction energy, encapsulation energy, Raman spectroscopy.

Resumé

An explicit analysis of 51264 clathrate hydrate cage having different numbers of methane guest molecules encapsulation has been performed depending on calculated interaction energies, encapsulation energies, HOMO-LUMO energies and Raman spectroscopy using density functional theory with B3LYP functional and 6-31G(d) basis set. It is observed from this study that one methane molecule accommodation is most amiable process and theoretically maximum two methane molecules encapsulation is feasible in 51264 clathrate cage according to B3LYP/6-31G(d) level of theory. The simulation results of theoretical calculation well correspond with experimental values of 51264 cage geometrical parameters and Raman spectroscopy. Keywords: DFT, interaction energy, encapsulation energy, Raman spectroscopy.

Forfatterbiografier

  • Snehanshu Pal, Indian Institute of Technology Kharagpur
     Senior Research FellowDepartment of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India, Pin 721302
  • T. K. Kundu, Indian Institute of Technology Kharagpur
    Assistant Professor.Department of Metallurgical and Materials Engineering, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India, Pin 721302

Downloads

Yderligere filer

Publiceret

2012-12-27

Nummer

Årg. 2 Nr. 3 (2012)

Sektion

Research Articles

Licens

Declaration and Copyright Transfer Form

(to be completed by authors)

 

I/ We, the undersigned author(s) of the submitted manuscript, hereby declare, that the above manuscript which is submitted for publication in the STM Journals(s), is not published already in part or whole (except in the form of abstract) in any journal or magazine for private or public circulation, and, is not under consideration of publication elsewhere.

·         I/We will not withdraw the manuscript after 1 week of submission as I have read the Author Guidelines and will adhere to the guidelines.

·         I/We Author(s ) have niether given nor will give this manuscript elsewhere for publishing after submitting in STM Journal(s).

·         I/ We have read the original version of the manuscript and am/ are responsible for the thought contents embodied in it. The work dealt in the manuscript is my/ our own, and my/ our individual contribution to this work is significant enough to qualify for authorship.

·          I/We also agree to the authorship of the article in the following order:

Author’s name                                    

 

1. ________________

2. ________________

3. ________________

4. _______________

 

We  Author(s) tick this box and would request you to consider it as our signature as we agree to the terms of this Copyright Notice, which will apply to this submission if and when it is published by this journal.