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51.
应用密度泛函理论,本文系统地研究了O在Au(111)表面上的吸附能、吸附结构、功函数、电子密度和投影态密度,给出了覆盖度从0.11ML到1.0ML的范围内,O的吸附特性随覆盖度变化的规律.研究发现O的稳定吸附位为3重面心立方(fcc)洞位,O在fcc洞位的吸附能对覆盖度比较敏感,其值随着覆盖度的增加而减小;O诱导Au(111)表面功函数的变化量与覆盖度成近线性关系,原因是Au表面电子向O偏移,形成表面偶极子;O—Au的相互作用形成成键态和反键态,且反键态都被占据,造成O—Au键很弱,O吸附能较小.
关键词:
表面吸附
Au(111)表面
密度泛函理论
电子特性 相似文献
52.
In this paper we suggest a unique model for estimating the operating cost of each of three waste-collection systems. Under the traditional system, which is widely used, waste is typically collected in plastic bags and a three-man crew is needed on each vehicle. The other two systems require a one-man crew for vehicle collecting street containers. The side-loader system with fixed body automatically empties street containers into the vehicle body and empties the load at the disposal site. The side-loader system with demountable body allows the separation of the waste collection phase from transport to the disposal site, since the vehicle body can be demounted. We also present two case studies and show how the estimation of operating costs is a critical issue in decisions regarding the type of system to be used for waste collection. 相似文献
53.
A nonlinear, compressible, non-isothermal gravity wave model that involves photochemistry is used to study the effects of gravity wave on atmospheric chemical species distributions in this paper. The changes in the distributions of oxygen compound and hydrogen compound density induced by gravity wave propagation are simulated. The results indicate that when a gravity wave propagates through a mesopause region, even if it does not break, it can influence the background distributions of chemical species. The effect of gravity wave on chemical species at night is larger than in daytime. 相似文献
54.
A Modified Quasi-Newton Method for Structured Optimization with Partial Information on the Hessian 总被引:2,自引:0,他引:2
This paper develops a modified quasi-Newton method for structured unconstrained optimization with partial information on the
Hessian, based on a better approximation to the Hessian in current search direction. The new approximation is decided by both
function values and gradients at the last two iterations unlike the original one which only uses the gradients at the last
two iterations. The modified method owns local and superlinear convergence. Numerical experiments show that the proposed method
is encouraging comparing with the methods proposed in [4] for structured unconstrained optimization
Presented at the 6th International Conference on Optimization: Techniques and Applications, Ballarat, Australia, December
9–11, 2004 相似文献
55.
Using elementary graded automorphisms of polytopal algebras (essentially the coordinate rings of projective toric varieties)
polyhedral versions of the group of elementary matrices and the Steinberg and Milnor groups are defined. They coincide with
the usual K-theoretic groups in the special case when the polytope is a unit simplex and can be thought of as compact/polytopal substitutes
for the tame automorphism groups of polynomial algebras. Relative to the classical case, many new aspects have to be taken
into account. We describe these groups explicitly when the underlying polytope is 2-dimensional. Already this low-dimensional
case provides interesting classes of groups.
Received: 13 December 2001 / Revised version: 24 June 2002
The second author was supported by the Deutsche Forschungsgemeinschaft, INTAS grant 99-00817 and TMR grant ERB FMRX CT-97-0107
Mathematics Subject Classification (2000): 14L27, 14M25, 19C09, 52B20 相似文献
56.
王巨平 《中国科学A辑(英文版)》2002,45(7):827-835
This paper verifies the singularity conjecture for Jacobi forms with higher degree in some typical cases, and gives constructions
for the Jacobi cusp forms whose Fourier coefficients can be expressed by some kind of Rankin-typeL-series. 相似文献
57.
It is explicitly shown that if phase transition occurs at the core of a newborn neutron star with moderately strong magnetic
field strength, which populates only the electron’s Landau levels, then in the β -equilibrium condition, the quark core is
energetically much more unstable than the neutron matter of identical physical condition. 相似文献
58.
59.
For more than 25 yearsJΨ production has helped to sharpen our understanding of QCD. In proton induced reaction some observations are rather well understood
while others are still unclear. The current status of the theory ofJΨ production will be sketched, paying special attention to the issues of formation time andJΨ re-interaction in a nuclear medium. 相似文献
60.
During the course of our investigation of the electron transfer properties of some redox species through highly hydrophobic
long chain alkanethiol molecules on gold in aqueous and non-aqueous solvents, we obtained some intriguing results such as
unusually low interfacial capacitance, very high values of impedance and film resistance, all of which pointed to the possible
existence of a nanometer size interfacial gap between the hydrophobic monolayer and aqueous electrolyte. We explain this phenomenon
by a model for the alkanethiol monolayer—aqueous electrolyte interface, in which the extremely hydrophobic alkanethiol film
repels water molecules adjacent to it and in the process creates a shield between the monolayer film and water. This effectively
increases the overall thickness of the dielectric layer that is manifested as an abnormally low value of interfacial capacitance.
This behaviour is very much akin to the ‘drying transition’ proposed by Lum, Chandler and Weeks in their theory of length
scale dependent hydrophobicity. For small hydrophobic units consisting of apolar solutes, the water molecules can reorganize
around them without sacrificing their hydrogen bonds. Since for an extended hydrophobic unit, the existence of hydrogen bonded
water structure close to it is geometrically unfavourable, there is a net depletion of water molecules in the vicinity leading
to the possible creation of a hydrophobic interfacial gap. 相似文献