扶手椅型单壁碳纳米管的端面形状对其能量和杨氏模量的影响。
Effect of ending surface on energy and Young's modulus of an armchair single-walled carbon nanotubes.
作者信息
Cai Jun, Wang Yan-Dong
机构信息
School of Nuclear Science and Engineering, North China Electric Power University, Beijing 102206, PR China.
出版信息
J Nanosci Nanotechnol. 2011 Dec;11(12):10986-9. doi: 10.1166/jnn.2011.4100.
The energy and Young's modulus as a function of tube length for (10, 10) armchair single-walled carbon nanotubes (SWCNTs) are investigated by using a linear scaling self-consistent-charge density functional tight binding (SCC-DFTB) method. It is found that the formula derived from total energy for a zigzag SWCNT [Physica B404, 3930 (2009)] can be also used to explain these calculated length-dependent properties. Moreover, a transition occurs from fast change of length-dependent properties of the SWCNT to their slow change. This transition corresponds to the SWCNT's length of about 5 nm. The length for the armchair SWCNT is about one half of that of the corresponding Zigzag SWCNTs. In addition, a definition of volume for a short SWCNT is discussed.
采用线性标度自洽电荷密度泛函紧束缚（SCC-DFTB）方法，研究了（10, 10）扶手椅型单壁碳纳米管（SWCNT）的能量和杨氏模量随管长的变化关系。研究发现，由锯齿形SWCNT的总能量推导得出的公式[《物理B》404, 3930 (2009)]也可用于解释这些计算得到的长度相关性质。此外，SWCNT的长度相关性质从快速变化转变为缓慢变化。这种转变对应于SWCNT约5 nm的长度。扶手椅型SWCNT的长度约为相应锯齿形SWCNT长度的一半。此外，还讨论了短SWCNT体积的定义。
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