摘要
应用基于第一性原理的密度泛函理论研究了硼原子取代掺杂的(8,0)碳纳米管吸附甲醛气体分子的束缚能、电子结构以及光吸收和反射性质.研究发现,硼原子掺杂的碳纳米管对甲醛气体具有较强的敏感性,其束缚能大大增加,电荷转移更加显著,吸收峰和反射峰增多,峰值减小,且在低能区发生蓝移现象,在能量约为17.2eV处均出现一特征峰.对计算结果进行了讨论,期望利用硼掺杂碳管来制作检测甲醛的纳米传感器和光电器件.
The binding energy, electronic structures, optical absorption and reflection spectra of the formaldehyde （HCHO） adsorption on B-doped single-walled （8, 0） carbon nanotubes have been investigated using density functional theory based on first principles. The calculated results show that the B-doped SWCNT is sensitive to HCHO, the binding energy increases, peaks in absorption and reflection spectra increase, the peak height decreases and shows blue shift in the lower energy region, and there appears a distinct peak in HCHO adsorption on B-doped carbon nanotubes at the energy of E = 17.2 eV. The results have been discussed theoretically. B-doped single-walled carbon nanotubes are expected to be used to design sensors and photoelectric device for monitoring formaldehyde.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2010年第1期527-531,共5页
Acta Physica Sinica
基金
国家自然科学基金(批准号:50372018)资助的课题~~
关键词
碳纳米管
甲醛
硼原子取代掺杂
光学性能
single-walled carbon nanotubes, formaldehyde, B-Doped, optical properties
