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51.
Rees B. Rankin 《Surface science》2005,574(1):L1
Plane wave density functional theory has been employed to analyze the structure of alanine adlayers on the Cu(1 1 0) surface. Alanine forms (3 × 2) adlayers on Cu(1 1 0) that are closely related to the structures of glycine on the same surface. There is essentially no energy difference between the most stable racemic and enantiopure alanine adlayers. This observation implies that adsorption of racemic alanine on Cu(1 1 0) will result in a pseudoracemate adlayer. 相似文献
52.
In this paper, we prove the Hyers-Ulam-Rassias stability of homomorphisms in quasi-Banach algebras associated to the Pexiderized Cauchy functional equation. This is applied to investigate homomorphisms between quasi-Banach algebras. The concept of Hyers-Ulam-Rassias stability originated from Th.M. Rassias' stability theorem that appeared in his paper [Th.M. Rassias, On the stability of the linear mapping in Banach spaces, Proc. Amer. Math. Soc. 72 (1978) 297-300]. 相似文献
53.
The theoretical investigation of the image states in front of an ultrathin iron film grown on copper has been performed by means of the embedding method and a recently developed procedure for the inclusion of the image potential tail in a first principle calculation. From the electronic response to an applied electric field, the image plane position has been evaluated. This also allows one to obtain useful information about the spin dependent screening properties of the system. Exchange splitting, effective mass, and lifetime of such surface states result in good agreement with recently performed two-photon photoemission experiments [see A.B. Schmidt, M. Pickel, M. Wiemhöfer, M. Donath, M. Weinelt, Phys. Rev. Lett. 95 (2005) 107402]. 相似文献
54.
We study the generalization of the Willmore functional for surfaces in the three-dimensional Heisenberg group. Its construction is based on the spectral theory of the Dirac operator entering into theWeierstrass representation of surfaces in this group. Using the surfaces of revolution we demonstrate that the generalization resembles the Willmore functional for the surfaces in the Euclidean space in many geometrical aspects. We also observe the relation of these functionals to the isoperimetric problem. 相似文献
55.
M. Iuga G. Steinle-Neumann J. Meinhardt 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,58(2):127-133
Athermal elasticity for some ceramic materials (α-Al2O3,
SiC (α and β phases), TiO2 (rutile and anatase),
hexagonal AlN and TiB2, cubic BN and CaF2, and monoclinic
ZrO2) have been investigated via density functional theory.
Energy-volume equation-of-state computations to obtain the zero pressure
equilibrium volume and bulk modulus as well as computations of the full
elastic constant tensor of these ceramics at the experimental zero pressure
volume have been performed. The present results for the single crystal
elasticity are in good agreement with experiments both for the aggregate
properties (bulk and shear modulus) and the elastic anisotropy. In contrast,
a considerable discrepancy for the zero pressure bulk modulus of some
ceramics evaluated from the energy-volume fit to the computational zero
pressure volume has been observed. 相似文献
56.
Eduardo Rissi Roberto Rivelino Sylvio Canuto 《International journal of quantum chemistry》2003,91(4):575-585
Density functional theory (DFT), using the most common functionals, and ab initio quantum chemistry methods are used to calculate the rotational constants and dipole moments of the astrophysically important molecules HCN, CH3CN, CH3CNH+, HCCCN, and HCCNC. As far as millimeter‐wave spectroscopy is of interest the DFT methods performed well with most functionals, giving results within ±1% of experiments for rotational constants and ±3% for dipole moments. Analyzing the results obtained with all theoretical models, it may be concluded that the Becke's three‐parameter exchange functional and the gradient‐corrected functional of Lee, Yang, and Paar (B3LYP) and Becke's three‐parameter functional with Perdew–Wang correlational functional [B3PW91/6‐31G(d, p)] give the best performances. A detailed analysis of the electron correlation effects shows that HCCCN is more stable than is HCCNC, by 1.16 eV, with important contribution arising from triple excitations. This result is also compared with those obtained with DFT methods. Despite occasional difficulties, DFT with the currently available functionals are of great utility in quickly assessing spectroscopic parameters of astrophysical interest. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 相似文献
57.
Controllability of Functional Integro-Differential Inclusions with an Unbounded Delay 总被引:1,自引:0,他引:1
In this paper, a sufficient condition is established for the controllability of neutral functional integro-differential inclusions
with an unbounded delay in Banach spaces. The approach used is a fixed-point theorem for condensing maps due to Martelli and
the theory of analytic semigroup of linear operators.
Communicated by F. Zirilli
Research supported by NNSF of China, by the Teaching and Research Award Program for Outstanding Young Teachers in Higher Education
Institutions of the Ministry of Education of China, and by the Qing Lan Talent Engineering Fund QL-05-164 of Lanzhou Jiaotong
University. The authors are grateful to Professor F. Zirilli and two anonymous referees for valuable suggestions improving
this paper. 相似文献
58.
59.
A multidimensional version of the first Darboux problem is considered for a model second-order degenerating hyperbolic equation. Using the technique of functional spaces with a negative norm, the correct formulation of this problem in the Sobolev weighted space is proved. 相似文献
60.
Hiroshi Ito Masaki Okazaki Dolores C. Miller 《Journal of polymer science. Part A, Polymer chemistry》2004,42(6):1478-1505
Radical copolymerizations of electron‐deficient 2‐trifluoromethylacrylic (TFMA) monomers, such as 2‐trifluoromethylacrylic acid and t‐butyl 2‐trifluoromethylacrylate (TBTFMA), with electron‐rich norbornene derivatives and vinyl ethers with 2,2′‐azobisisobutyronitrile as the initiator were investigated in detail through the analysis of the kinetics in situ with 1H NMR and through the determination of the monomer reactivity ratios. The norbornene derivatives used in this study included bicyclo[2.2.1]hept‐2‐ene (norbornene) and 5‐(2‐trifluoromethyl‐1,1,1‐trifluoro‐2‐hydroxylpropyl)‐2‐norbornene. The vinyl ether monomers were ethyl vinyl ether, t‐butyl vinyl ether, and 3,4‐dihydro‐2‐H‐pyran. Vinylene carbonate was found to copolymerize with TBTFMA. Although none of the monomers underwent radical homopolymerization under normal conditions, they copolymerized readily, producing a copolymer containing 60–70 mol % TFMA. The copolymerization of the TFMA monomer with norbornenes and vinyl ethers deviated from the terminal model and could be described by the penultimate model. The copolymers of TFMA reported in this article were evaluated as chemical amplification resist polymers for the emerging field of 157‐nm lithography. © 2004 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 42: 1478–1505, 2004 相似文献