A density functional theory study on parameters fitting of ultra long armchair(n,n) single walled bo

• 作 者: 王艳丽 张军平 苏克和 王欣 刘艳 孙旭
• 机 构: Key Laboratory of Space Applied Physics and Chemistry,Ministry of Education of China,School of Natur
• 出 处: Chinese Physics B
• 发表日期: 2012年06期
• 关键词: nanotubes nitride n n boron walled fitting fitted enthalpy nanotube graphite

Armchair(n,n) single walled boron nitride nanotubes with n = 2-17 are studied by the density functional theory at the B3LYP/3-21G(d) level combined with the periodic boundary conditions for simulating the ultra long model.The results show that the structure parameters and the formation energies bear a strong relationship to n.The fitted analytical equations are developed with correlation coefficients larger than 0.999.The energy gaps of(2,2) and(3,3) tubes are indirect gaps,and the larger tubes(n = 4-17) have direct energy gaps.Results show that the armchair boron nitride nanotubes(n = 2-17) are insulators with wide energy gaps of between 5.93 eV and 6.23 eV.

Armchair (n, n) single walled boron nitride nanotubes with n = 2-17 are studied by the density functional theory at the B3LYP / 3-21G (d) level combined with the periodic boundary conditions for simulating the ultra long model. show that the structure parameters and the formation energies bear a strong relationship to n. The fitted analytical equations are developed with correlation coefficients larger than 0.999. energy gaps of (2,2) and (3,3) tubes are indirect gaps, and The larger tubes (n = 4-17) have direct energy gaps. Results show that the armchair boron nitride nanotubes (n = 2-17) are insulators with wide energy gaps of between 5.93 eV and 6.23 eV.