The adsorption of NH3 molecule on the Si(1 1 1)-7 × 7 surface modelled with a cluster has been studied using density functional theory (DFT). The results indicate the existence of a precursor state for the non-dissociative chemisorption. The active site for the molecular chemisorption is the adatom; while the NH3 molecule adsorbs on the Si restatom via this preadsorbed state, the adsorption on the Si adatom is produced practically without an energy barrier. The ammonia adsorption on the adatom induces an electron transfer from the dangling bond of this atom to the dangling bond of the adjacent Si restatom, hindering this site for the adsorption of a second NH3 incoming molecule. However, this second molecule links strongly by means of two H-bonds. The dissociative chemisorption process was studied considering one and two ammonia molecules. For the dissociation of a lonely NH3 molecule an energy barrier of ∼0.3 eV was calculated, yielding NH2 on the adatom and H on the restatom. When two molecules are adsorbed, the NH3-NH3 interaction yields the weakening of a N-H bond of the ammonia molecule adsorbed closer the Si surface. As a consequence, the dissociation barrier practically disappears. Thus, the presence of a second NH3 molecule at the adatom-restatom pair of the Si(1 1 1)-7 × 7 surface makes the dissociative reaction self-assisted, the total adsorption process elapsing with a negligible activation barrier (less than 0.01 eV). 相似文献
Chemisorption of 1,1-dichloroethene (Cl2CCH2) to a Si(1 1 1)-7 × 7 surface was studied by means of X-ray photoelectron spectroscopy using synchrotron radiation, recording chlorine 2p and carbon 1s spectra. For carbon 1s, spectral assignment of the chemisorbed species is based on quantum chemical calculations of chemical shifts in model compounds.The results confirm the identity of covalently bonded 1-chlorovinyl (-CClCH2) and vinylidene (CCH2) adspecies. Upon chemisorption at room temperature it was found that about one-third of the molecules break one C-Cl bond while about two-thirds of the adsorbates break two C-Cl bonds. We do not, however, find evidence for isomerization of CCH2 to di-bonded vinylene (-CHCH-). 相似文献
Cancer immunotherapy aims at stimulating the immune system to react against cancer stealth capabilities. It consists of repeatedly injecting small doses of a tumor-associated molecule one wants the immune system to recognize, until a consistent immune response directed against the tumor cells is observed.
We have applied the theory of optimal control to the problem of finding the optimal schedule of injections of an immunotherapeutic agent against cancer. The method employed works for a general ODE system and can be applied to find the optimal protocol in a variety of clinical problems where the kinetics of the drug or treatment and its influence on the normal physiologic functions have been described by a mathematical model.
We show that the choice of the cost function has dramatic effects on the kind of solution the optimization algorithm is able to find. This provides evidence that a careful ODE model and optimization schema must be designed by mathematicians and clinicians using their proper different perspectives. 相似文献
We describe a novel method of designing a tuning circuit with two half-wave distributed junctions separated by a half-wavelength microstripline, which analytically determines the circuit parameters such as the minimum current density of the junctions and the characteristic impedances of the distributed junctions and the microstripline. The tuning circuit was approximated by simple transmission theory and then simplified with ideal circuit components for analysis. We applied Chebyshevs band-pass filter theory, in part, to optimize the circuit design. The analytical results revealed that a high characteristic-impedance ratio between the distributed junctions and the microstripline is necessary to obtain broadband matching using low-current-density junctions. The experimental results for all-NbN SIS mixers we designed with this method demonstrated double-sideband (DSB) receiver-noise temperatures of 6–10 quanta from 710 to 810 GHz for a mixer with a current density of only 4 kA/cm2 (estimated CJRN product of 37 at 750 GHz). The RF bandwidth was broader than that of a conventional full-wave distributed SIS mixer with the same current density. 相似文献
Samarium–iron intermetallic compounds were prepared by a melt spinning method with low and high wheel speeds, which resulted in a Th2Zn17-type and a TbCu7-type structure, respectively. Structure comparison between these types was investigated for Sm–Fe intermetallic compounds and their nitrides by 57Fe-Mössbauer spectroscopy. 相似文献
In this study, metal‐assisted etching (MAE) with nitric acid (HNO3) as a hole injecting agent has been employed to texture multi‐crystalline silicon wafers. It was previously proven that addition of HNO3 enabled control of surface texturing so as to form nano‐cone shaped structures rather than nanowires. The process parameters optimized for optically efficient texturing have been applied to multi‐crystalline wafers. Fabrication of p‐type Al:BSF cells have been carried out on textured samples with thermal SiO2/PECVD‐SiNx stack passivation and screen printed metallization. Firing process has been optimized in order to obtain the best contact formation. Finally, jsc enhancement of 0.9 mA/cm2 and 0.6% absolute increase in the efficiency have been achieved. This proves that the optimized MAE texture process can be successfully used in multi‐crystalline wafer texturing with standard passivation methods.
The detailed theoretical studies of electronic,optical,and mechanical properties of γ-Bi_2Sn_2O_7 are carried out by using first-principle density functional theory calculations.Our calculated results indicate that γ-Bi_2Sn_2O_7 is the p-type semiconductor with an indirect band gap of about 2.72 e V.The flat electronic bands close to the valence band maximum are mainly composed of Bi-6s and O-2p states and play a key role in determining the electrical properties of γ-Bi_2Sn_2O_7.The calculated complex dielectric function and macroscopic optical constants including refractive index,extinction coefficient,absorption coefficients,reflectivity,and electron energy-loss function show that γ-Bi_2Sn_2O_7 is an excellent light absorbing material.The analysis on mechanical properties shows that γ-Bi_2Sn_2O_7 is mechanically stable and highly isotropic. 相似文献