Xia Wenqi, Hu Wei, Li Zhenyu, Yang Jinlong
Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Phys Chem Chem Phys. 2014 Nov 7;16(41):22495-8. doi: 10.1039/c4cp03292f.
The adsorption of common gas molecules (N2, CO, CO2, H2O, NH3, NO, NO2, and O2) on germanene is studied with density functional theory. The results show that N2, CO, CO2, and H2O are physisorbed on germanene via van der Waals interactions, while NH3, NO, NO2, and O2 are chemisorbed on germanene via strong covalent (Ge-N or Ge-O) bonds. The chemisorption of gas molecules on germanene opens a band gap at the Dirac point of germanene. NO2 chemisorption on germanene shows strong hole doping in germanene. O2 is easily dissociated on germanene at room temperature. Different adsorption behaviors of common gas molecules on germanene provide a feasible way to exploit chemically modified germanene.
采用密度泛函理论研究了常见气体分子（N2、CO、CO2、H2O、NH3、NO、NO2和O2）在锗烯上的吸附情况。结果表明，N2、CO、CO2和H2O通过范德华相互作用物理吸附在锗烯上，而NH3、NO、NO2和O2通过强共价（Ge-N或Ge-O）键化学吸附在锗烯上。气体分子在锗烯上的化学吸附在锗烯的狄拉克点处打开了一个带隙。NO2在锗烯上的化学吸附在锗烯中表现出强烈的空穴掺杂。O2在室温下很容易在锗烯上解离。常见气体分子在锗烯上的不同吸附行为为开发化学修饰的锗烯提供了一种可行的方法。
