| ชื่อเรื่อง | : | Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors |
| นักวิจัย | : | Su, Haibin , Nielsen, Robert J. , Adri C. T. van Duin , Goddard III, William A. |
| คำค้น | : | DRNTU::Engineering::Materials::Nanostructured materials. |
| หน่วยงาน | : | Nanyang Technological University, Singapore |
| ผู้ร่วมงาน | : | - |
| ปีพิมพ์ | : | 2550 |
| อ้างอิง | : | Su, H., Nielsen, R. J., A. C. T., & Goddard III, W. A. (2007). Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors. Physical Review B, 75. , http://hdl.handle.net/10220/6897 , http://dx.doi.org/10.1103/PhysRevB.75.134107 |
| ที่มา | : | - |
| ความเชี่ยวชาญ | : | - |
| ความสัมพันธ์ | : | Physical review B |
| ขอบเขตของเนื้อหา | : | - |
| บทคัดย่อ/คำอธิบาย | : | We applied the recently developed reactive force field (ReaxFF) to study the dynamics of tubular fullerene formation process starting from C60-buckyball/nanotube peapod structures. We found that the space confinement provided by the single-wall nanotube encapsulating the buckyballs is of critical importance to this coalescence reaction. We also simulated the effects of Ni particles on the coalescence process and found a significant reduction of the reaction initiation temperature in the presence of these catalysts. One important quantity is the energy barrier of forming a 4-membered ring between adjacent buckyballs. This barrier is lowered by 40% with the aid of Ni-catalysis. This research can help the community to gain a better understanding of the complicated growth processes in fullerene systems. |
| บรรณานุกรม | : |
Su, Haibin , Nielsen, Robert J. , Adri C. T. van Duin , Goddard III, William A. . (2550). Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors.
กรุงเทพมหานคร : Nanyang Technological University, Singapore. Su, Haibin , Nielsen, Robert J. , Adri C. T. van Duin , Goddard III, William A. . 2550. "Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors".
กรุงเทพมหานคร : Nanyang Technological University, Singapore. Su, Haibin , Nielsen, Robert J. , Adri C. T. van Duin , Goddard III, William A. . "Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors."
กรุงเทพมหานคร : Nanyang Technological University, Singapore, 2550. Print. Su, Haibin , Nielsen, Robert J. , Adri C. T. van Duin , Goddard III, William A. . Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors. กรุงเทพมหานคร : Nanyang Technological University, Singapore; 2550.
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