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Density functional theory calculations have been performed to study the interaction of small silver clusters, Ag2 ~Ag9, with HCN. The adsorption of HCN on-top site of the silver cluster, among various possible sites, is energetically preferred. The adsorption energies of HCN on the silver clusters reach a local maximum at n = 4, which is only about 0.450 eV, indicating that the adsorbed HCN molecule is weakly perturbed. The adsorbed C–N and C–H stretching frequencies are blue- and red-shifted compared with the values of free HCN, respectively. 相似文献
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A position sensor based on grating projection with spatial filtering and polarization modulation 总被引:2,自引:0,他引:2
A position sensor based on grating projection with spatial filtering and polarization modulation is presented. A grating is projected onto the object to be measured through a 4f optical system with a spatial filter. After reflected by the object, the grating projection is imaged on a detection grating through another 4f optical system to form moire fringes. The polarization modulated moire signal is detected to obtain the position information of the object. In the position sensor, the moire signal varies sinusoidally with the position of object. The measurement is independent of the incident intensity on the projection grating and the reflectivity of the object to be measured. In experiments, the effectiveness of the position sensor is proved, and the root mean square (RMS) error at each measurement position is less than 13 nm. 相似文献
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在ab initio水平上对含cis/trans-Mo2S4核和含Mo2O4核簇合物的电子结构进行了研究。对钼原子选取和构造了一组适合于含Mo-Mo金属键的双核钼簇合物从头算的基组,利用该基组并结合自然键轨道方法,对含上述簇胳的3个簇合物的电子结构进行了研究,并与相应的钨族合物进行了比较。 相似文献
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用紧束缚 (EHT)晶体轨道方法对层状金属配位聚合物 [{HgX2 (bipy) }n](X =Cl,Br ;bipy =4 ,4′ bipyridyl)进行了能带结构计算 ,并利用键向量方法对这一系列聚合物能带特征和成键性质进行了讨论。研究表明 ,Fermi能级附近的能带主要是金属汞原子和卤素原子及氮原子之间形成的d pσ 反键和d pσ成键作用 ,这两者作用的强弱对导电性起决定作用。本文还对系列聚合物 [{HgX2 (bipy) }n](M =Ni,Cu ,Hg ;X =Cl,Br;bipy =4 ,4′ bipyridyl)可能具有的导电机理和规律进行了探讨。 相似文献
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We applied periodic density-functional theory to investigate the adsorption of C2H2 on the Cu/Pt bimetallic and monometallic surfaces, including Cu-Pt-Pt and Pt-Cu-Pt representing the monolayer Cu on the Pt surface and subsurface Cu in the Pt surface, respectively. For the Pt(111) and Pt-Cu-Pt surfaces, C2H2 is preferentially a 3-fold "parallel-bridge" configuration, and a "μ-bridge" structure exists above the Cu(111) and Cu-Pt-Pt surfaces. The adsorption energy of C2H2 on these surfaces decreases in the order Pt(111) > Cu-Pt-Pt > Pt-Cu-Pt > Cu(111). The analysis of density of states, charge, and vibrational frequencies showed obviously weakening of the adsorbed C-C bond and high sp2 character on the carbon atom. Furthermore, when the top-layer compositions are equal, the nearer the EF d-band center is, the larger the C2H2 adsorption energy will be. 相似文献
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