The discrete-variational method within the framework of density functional theory was used to investigate the process of O2 adsorption occurring on the surface of NiTi alloy. The calculated results showed that O2 exhi...The discrete-variational method within the framework of density functional theory was used to investigate the process of O2 adsorption occurring on the surface of NiTi alloy. The calculated results showed that O2 exhibits the adsorption state of O2- (0.36< 8 <0.70).O2 only interact with one nearest surface Ti atom, and the Ti atom only adsorbs one oxygen atom of the O2 molecule. Other cluster atoms would not be influenced in the adsorption process. The density of state analysis showed that the interaction between Ti and 0 atom is mainly contributed to 2p (0) and 4s (Ti) orbitals.展开更多
The multiple scattering cluster (MSC) method has been employed to perform a theoretical analysis on carbon is near edge X-ray absorption fine structure of the deuteron acetylene (C2 D2) adsorbed on Si(111)7× 7 at...The multiple scattering cluster (MSC) method has been employed to perform a theoretical analysis on carbon is near edge X-ray absorption fine structure of the deuteron acetylene (C2 D2) adsorbed on Si(111)7× 7 at room temperature. From the MSC study. it is confirmed that the (22D2 molecule is bonded to a pair of adjacent Si adatom and Si restatom with C-Si bond length about 0.18nm. The carbon-deuteron bond is bent away front the surface and the CCD bond angle is about 120°. The molecule plane tilt slightly away from the surface normal. Compared with C2D2 in gas phase, the C-C bond and C-D bond are elongated by about 0.03nm and 0.02nm respectively when acetylene was adsorbed on the subtrate. Keyowrds: adsorption of deuteron acetylene on Si(111)7×7. near edge X- ray absorption fine structure. multiple scattering cluster method展开更多
In recent years, the application of in situ spectroscopy in the study of electrochemicaladsorption processes has acquired many data at molecular level. In order to interpret thedata theoretically, it may be very inter...In recent years, the application of in situ spectroscopy in the study of electrochemicaladsorption processes has acquired many data at molecular level. In order to interpret thedata theoretically, it may be very interesting to perform quantum chemical studies. Onthe other hand, these spectroscopic results provide reliable basis, and serve as criteria, forthe theoretical studies of quantum chemistry.展开更多
基金This work was financially supported by the National Natural Science Foundation of China,and the number was 50081001.
文摘The discrete-variational method within the framework of density functional theory was used to investigate the process of O2 adsorption occurring on the surface of NiTi alloy. The calculated results showed that O2 exhibits the adsorption state of O2- (0.36< 8 <0.70).O2 only interact with one nearest surface Ti atom, and the Ti atom only adsorbs one oxygen atom of the O2 molecule. Other cluster atoms would not be influenced in the adsorption process. The density of state analysis showed that the interaction between Ti and 0 atom is mainly contributed to 2p (0) and 4s (Ti) orbitals.
基金The authors acknowledge the financial support of the National Natural Science Foun-dation of China (Grant No.19974036)
文摘The multiple scattering cluster (MSC) method has been employed to perform a theoretical analysis on carbon is near edge X-ray absorption fine structure of the deuteron acetylene (C2 D2) adsorbed on Si(111)7× 7 at room temperature. From the MSC study. it is confirmed that the (22D2 molecule is bonded to a pair of adjacent Si adatom and Si restatom with C-Si bond length about 0.18nm. The carbon-deuteron bond is bent away front the surface and the CCD bond angle is about 120°. The molecule plane tilt slightly away from the surface normal. Compared with C2D2 in gas phase, the C-C bond and C-D bond are elongated by about 0.03nm and 0.02nm respectively when acetylene was adsorbed on the subtrate. Keyowrds: adsorption of deuteron acetylene on Si(111)7×7. near edge X- ray absorption fine structure. multiple scattering cluster method
文摘In recent years, the application of in situ spectroscopy in the study of electrochemicaladsorption processes has acquired many data at molecular level. In order to interpret thedata theoretically, it may be very interesting to perform quantum chemical studies. Onthe other hand, these spectroscopic results provide reliable basis, and serve as criteria, forthe theoretical studies of quantum chemistry.
