本研究係針對單壁開口奈米碳錐進行研究。首先在研究中建立模擬系統，並以分子動力學模擬方法為基礎，來為單壁開口奈米碳錐建立模擬模型。模擬時使用Tersoff位勢能函數來模擬碳分子間的相互作用。本研究以頂尖角為19.2°的單壁開口奈米碳錐為例，在拉伸行為與壓縮行為的研究中，藉由連續施加位移於其位移層，直至其本體發生斷裂或挫曲為止。本研究包含下列工作項目：(1)探究單壁開口奈米碳錐受溫度影響下的拉伸及壓縮行為，(2)探究單壁開口奈米碳錐受長度影響下的拉伸及壓縮行為，以及(3)探究單壁開口奈米碳錐受頂尖角影響下的拉伸及壓縮行為。
由模擬結果可知，對於單壁開口奈米碳錐的拉伸行為，將其幾何參數固定，當溫度升高時，則可承受的應變能及可承受的軸向力隨之降低；而將其溫度固定，當長度增加時，則可承受的應變能隨之降低及可承受的軸向力隨之升高；當頂尖角增加時，則可承受的應變能隨之降低及可承受的軸向力隨之升高。而對於單壁開口奈米碳錐的壓縮行為，將其幾何參數固定，當溫度升高時，則可承受的應變能隨之降低且溫度愈高愈不明顯，以及可承受的軸向力隨之降低且溫度愈高愈不明顯；而將其溫度固定，當長度增加時，則可承受的應變能隨之降低，以及可承受的軸向力由大到小依序為40 、60 、50 長度之碳錐；當頂尖角增加時，則可承受的應變能隨之降低，以及可承受的軸向力隨之降低。

This study focuses on the temperature effects on tensile and compressive behavior of the single-walled open-ended carbon nanocones. A simulation system model was built by using software based on the molecular dynamics simulation method. This study uses the Tersoff potential function to simulate the interaction between carbon atoms. Single-walled open-ended carbon nanocones with the apex angle of 19.2 degree were illustrated.
This study mainly includes three items as follows:
1. To investigate the temperature effect on the tensile and compressive behavior of the single-walled open-ended carbon nanocone.
2. To inspect the length effect on the tensile and compressive behavior of the single-walled open-ended carbon nanocone.
3. To examine the apex angle effect on the tensile and compressive behavior of the single-walled open-ended carbon nanocone.
The simulation results tell us that, for the tensile behavior of a single-walled open-ended carbon nanocone with the geometry parameter fixed, the deformation and strength decreased when the temperature increased; the deformation decreased and the strength increased when the length increased in case of the temperature fixed; the deformation decreased and the strength increased when the apex angle increased. In addition, for the compressive behavior of the single-walled open-ended carbon nanocone with the geometry parameter fixed, the deformation and strength decreased when the temperature increased; the deformation decreased when the length increased in case of the temperature fixed. Moreover, the deformation decreased and the strength decreased when the apex angle increased.

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