摘要
文章采用密度泛函理论(DFT),研究了一个、两个Fe2O3分子在单壁碳纳米管(9,0),(10,0)和(14,0)内部的稳定结构和电子性质,获得了随着单壁碳纳米管直径的增加,结合能逐渐增大,而带隙却减小.且由于Fe2O3分子填充单壁碳纳米管内后两者之间发生了相互作用,使得电荷从单壁碳纳米管转移到了Fe2O3分子;与放入一个Fe2O3分子的单壁碳纳米管相比,放入两个Fe2O3分子时,分子和碳纳米管结合能更大,结构更稳定.
The adsorptions of one and two Fe2 O3 molecule on the （9,0）, （10,0） and （14,0） single-walled carbon nanotubes （SWCNTs） have been investigated by using the first-principles pseudopotential plane wave method with density function theory （DFT）. The structural and electronic properties, including the binding energy, Mulliken charge and band structure, were studied and compared. Due to the curva- ture effect, the calculated binding energy values of Fe2O3 molecule/SWCNTs systems increase with the increasing radius of SWCNTs. As compared to the one Fe2 O3 molecule/SWCNTs system, the calculated binding energy values of two Fe2 O3 molecule/SWCNTs system are larger, suggesting that the latter sys- tem is more stable. At the same time, the presence of Fe2 O3 molecule can result in the decrease of the band gap in Fe2O3 molecule/SWCNTs systems. Furthermore, it turns out that Fe2 O3 molecule acts as an electron acceptor and SWCNTs behave as electron donors by analyzing Mulliken population.
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2014年第5期972-976,共5页
Journal of Sichuan University(Natural Science Edition)
基金
国家自然科学基金(NSAF11176020)
