Determination of Interaction Strength of Single Walled Carbon Nanotube (4,3) and (3,3) on Carbon Monoxide by Density Functional Theory
Since the discovery of carbon nanotube by Ijima in 1993. Single walled carbon nanotube (SWCNT) have received significant progress. All these progress are closely related to their unique mechanical and electronic properties. Based on previous research, some groups studied the applications of carbon n...
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| Format: | Final Project |
| Language: | Indonesia |
| Online Access: | https://digilib.itb.ac.id/gdl/view/11955 |
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| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | Since the discovery of carbon nanotube by Ijima in 1993. Single walled carbon nanotube (SWCNT) have received significant progress. All these progress are closely related to their unique mechanical and electronic properties. Based on previous research, some groups studied the applications of carbon nanotubes as support for catalyst in methanol decomposition. This research focused on iteraction energy between SWCNT (4,3) -CO and SWCNT (3,3) – CO, it was investigated using B3LYP density functional theory level (DFT) with basis set of 6-31G. From the calculations, Interaction Energy of SWCNT (3,3) lower than SWCNT (4,3) on CO and gap HOMO-LUMO between SWCNT (4,3) lower than SWCNT (3,3). |
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