Theoretical investigation on hydrazine (N2H4) adsorption on Ni(111) was done by using density functional theory. Stability and mechanism of hydrazine adsorption in anti, gauche and cis conformation on nickel surface were studied. Charge transfer between lone-pair orbital and d-band was found to stabilize the anti-conformation as the most stable conformation, in contrast with hydrazine in the gas-phase where gauche conformation is more favored. However, the derived anti-bonding state between adsorbate and substrate is partially occupied due to the spin-polarization in the local states near the Fermi level and thus contributes in weakening the bonding. The stable adsorption structure was further verified by comparing the calculated vibrational frequencies with HREELS measurement results. The results were found to be in agreement with experimental results. It was also found that the adsorption in cis-conformation is a transition state as evident from the existence of imaginary frequency on its lowest vibrational mode which belongs to NH2 torsional movement around N–N axis. 相似文献
The main objective of this study is to understand the sensing origin of anatase TiO2 and provide an insight into why gas sensitivity of anatase TiO2 is not so excellent.
The intercalation of heteroatoms between graphene and metal substrates is a promising method for integrating epitaxial graphene with functional materials. Various elements and their oxides have been successfully intercalated into graphene/metal interfaces to form graphene-based heterostructures, showing potential applications in electronic devices. Here we theoretically investigate the hafnium intercalation between graphene and Ir(111). It is found that the penetration barrier of Hf atom is significantly large due to its large atomic radius, which suggests that hafnium intercalation should be carried out with low deposition doses of Hf atoms and high annealing temperatures. Our results show the different intercalation behaviors of a large-size atom and provide guidance for the integration of graphene and hafnium oxide in device applications. 相似文献
The geometric and electronic structures of Eu doped single-walled carbon nanotubes (SWCNTs) have been studied using density functional theory. Three different doping configurations are considered. All of these configurations are stable upon relaxation, and Eu atom on the top of the inside hole site is the most favorable configuration for most nanotubes, except (3,3) CNT. The formation energies vary regularly with the same trend as in the Co and Fe doped cases. The electronic structures studies indicate that the charge transfer basically occurs between 5d6s of Eu and the antibonding orbital of the C6 ring of the SWCNT. Eu atom is monovalent for the exohedral and substitutional doping, and for the endohedral doping of large radius nanotubes; it is bivalent for endohedral doping of (3,3) tube. As the radius increases, the net charges on Eu atom steadily decrease for exohedral and endohedral doping. The magnetic moments of Eu atoms are preserved in all of the configurations, but they vary with the radius of nanotube and adsorbing sites. 相似文献
The dissociative adsorption of the O2 on the Al(111) surface is studied using ab initio calculations based on density-functional theory. In the sticking probability experiments an activation barrier for the O2 dissociation exists, but our calculations predict a barrier only for one trajectory. Also our results do not support the model of charge transfer from the surface to the molecule as a bond breaking mechanism. Instead, the increasing hybridization between O2 orbitals and Al states, when the adsorbate approaches the slab, is significant for the dissociation. 相似文献
