First-principles study of field emission properties of gas adsorption on the carbon nanotubes
Carbon-containing gases usually present when preparing carbon nanotubes, and can affect the field emission of carbon nanotubes. Water vapor is also an important kind of gas for field emission, concerned by both experimental and theoretical studies. Under strong electric field, the gas molecules may be decomposed to radicals. Using DMo13 code based on density-functional theory, we calculated the adsorption of the gas molecules CH4, CO and H2O and the CH3 and OH radicals under emission conditions. We found that the H2O and the methyl have advantages to field emission and the CH4, CO and the hydroxyl have disadvantages. The results of H2O and CO are consistent with experiments, and the enhancement of current by CH4 in experiment may be due to the methyl decomposed from the CH4.
Carbon nanotubes First principles: Field emission Adsorption
Zi Li Chong-Yu Wang
Department of Physics, Tsinghua University, Beijing 100084,P R China Department of Physics, Tsinghua University, Beijing 100084,P R China;The International Centre for Ma
国际会议
杭州
英文
297-302
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）