TY - GEN
T1 - Nanodiamond clusters and their tranformation into fullerene at high temperature
T2 - 2010 3rd International Nanoelectronics Conference, INEC 2010
AU - Sorkin, Anastassia
AU - Su, Haibin
AU - Kang, Tay Beng
PY - 2010
Y1 - 2010
N2 - Small nanodiamonds (22-172 atoms) of various shapes were studied by tight-binding molecular dynamics. It was found that spherical and cubic nanodiamonds with number of atoms more than 40 formed closed-shaped fullerene-like structures under graduate heating. The smallest fullerene-like structure obtained in the simulations contained 35 atoms. One of the observed fullerenes was an isomer of the C60 fullerene and had a shape which is close to spherical one. The temperature and the time of the transformation depended on the size of the nanodiamod. The heating and cooling rate also influenced the final structure and a number of distortions in the final fullerene. The mechanism of the transformation was studied. Stability of the fullerenes was confirmed by DFT optimization. Diamond nanowires of 5-8 Å in diameter also can transform into damaged CNT under heating.
AB - Small nanodiamonds (22-172 atoms) of various shapes were studied by tight-binding molecular dynamics. It was found that spherical and cubic nanodiamonds with number of atoms more than 40 formed closed-shaped fullerene-like structures under graduate heating. The smallest fullerene-like structure obtained in the simulations contained 35 atoms. One of the observed fullerenes was an isomer of the C60 fullerene and had a shape which is close to spherical one. The temperature and the time of the transformation depended on the size of the nanodiamod. The heating and cooling rate also influenced the final structure and a number of distortions in the final fullerene. The mechanism of the transformation was studied. Stability of the fullerenes was confirmed by DFT optimization. Diamond nanowires of 5-8 Å in diameter also can transform into damaged CNT under heating.
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U2 - 10.1109/INEC.2010.5424592
DO - 10.1109/INEC.2010.5424592
M3 - Conference contribution
AN - SCOPUS:77951656043
SN - 9781424435449
T3 - INEC 2010 - 2010 3rd International Nanoelectronics Conference, Proceedings
SP - 152
EP - 153
BT - INEC 2010 - 2010 3rd International Nanoelectronics Conference, Proceedings
Y2 - 3 January 2010 through 8 January 2010
ER -