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Simulations on the effects of confinement and Ni-catalysis on the formation of tubular fullerene structures from peapod precursors

หน่วยงาน Nanyang Technological University, Singapore

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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.