آمار
| تعداد نشریات | 50 |
| تعداد شمارهها | 2,232 |
| تعداد مقالات | 20,475 |
| تعداد مشاهده مقاله | 25,241,723 |
| تعداد دریافت فایل اصل مقاله | 22,893,327 |
A DFT study of interaction of hydrogen molecules and (5,5) carbon nanotube with bioinspired functionalization | ||
| Journal of Theoretical and Applied Physics | ||
| مقاله 62، دوره 7، شماره 1، اسفند 2013 اصل مقاله (1.94 M) | ||
| شناسه دیجیتال (DOI): 10.1186/2251-7235-7-56 | ||
| نویسندگان | ||
Md Shahzad Khan  ؛ Mohd Shahid Khan*
| ||
| Department of Physics, Jamia Millia Islamia | ||
| چکیده | ||
| AbstractAll electron density functional theory (DFT) calculations have been carried out for calcium-doped porphyrin-incorporated(5, 5) carbon nanotube (Ca-PICNT) to investigate the formation energies, electronic properties of this system, and its application in hydrogen storage. It is found that the incorporation of porphyrin ring in carbon nanotube led to a decreased value of the highest occupied molecular orbital and lowest unoccupied molecular orbital gap and a strong binding of Ca over nanotube and consequently resulted to a drastic reduction of clustering of Ca atom over Ca-decorated carbon nanotube. The Ca-PICNT can bind a maximum of 4H2 with binding energy value of 0.105 eV per H2 molecule. Charge decomposition analysis indicated that the mode of hydrogen storage is via coulomb-electrostatic force, which is further supported by the natural bond orbital and partial density-of-states studies. | ||
| کلیدواژهها | ||
| Nitrogen divacancy؛ DFT؛ Partial density؛ of؛ states؛ CDA؛ NBO | ||
|
آمار تعداد مشاهده مقاله: 61 تعداد دریافت فایل اصل مقاله: 37 |
||
