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

作者：Wang Yan-Li^*; Zhang Jun-Ping; Su Ke-He; Wang Xin; Liu Yan; Sun Xu

来源：Chinese Physics B, 2012, 21(6): 060301.

DOI：10.1088/1674-1056/21/6/060301

• boron nitride nanotubes
• ultra long
• periodic boundary conditions
• formulas fitting

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.

• 出版日期2012-6
• 单位西北工业大学; 渭南师范学院