| Research Title |
Bulk modulus evaluation of IRMOF-1 adsorbed with diamondoids by density functional theory |
| Date of Distribution |
29 March 2013 |
| Conference |
| Title of the Conference |
The 17th International Annual Symposium on Computational Science and Engineering |
| Organiser |
Khon Kaen University and Computational Science and Engineering |
| Conference Place |
Faculty of Science, Khon Kaen University |
| Province/State |
Khon Kaen |
| Conference Date |
27 March 2013 |
| To |
29 March 2013 |
| Proceeding Paper |
| Volume |
17 |
| Issue |
1 |
| Page |
107 |
| Editors/edition/publisher |
|
| Abstract |
In this study, effect of bulk modulus to three sizes of diamondoids e.g. adamantane, diamantane and triamantane decorated in IRMOF-1 was studied by using density
functional theory method. Our results reveal that these three diamondoids prefer to trap along [111] direction near the metal oxide cluster of the IRMOF-1. Moreover, the
Van der Waals interaction between the IRMOF-1 and diamondoids results in infinitesimal improvement in the bulk modulus with non-linear relationship. This is due to difference in size and shape of diamondoids. Additionally, slight increment of bulk modulus directly relates to amount of charge transferred from the diamondoids
to the IRMOF-1 and adsorption energy between the IRMOF-1 and diamondoids namely about 10-3 e and 10-2 eV respectively. |
| Author |
|
| Peer Review Status |
มีผู้ประเมินอิสระ |
| Level of Conference |
นานาชาติ |
| Type of Proceeding |
Full paper |
| Type of Presentation |
Oral |
| Part of thesis |
true |
| Presentation awarding |
false |
| Attach file |
|
| Citation |
0
|
|
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Publication
Journal Publication
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