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Important role of molecular permanent dipoles of the Alq3/Al interface studied from first-principles
We have studied the atomic geometries and electronic properties of the tris-(8-hydroxyquinoline) aluminum (Alq3)/Al interface using density functional calculations. The calculated interface dipoles agree reasonably well with the experiments and the origin of the interface dipole formation mainly comes from the alignment of the permanent dipoles of Alq3 molecules. The HOMO levels of the Alq3 molecules significantly depend on the orientation of the molecular permanent dipoles and the interfacial gap state observed by experiments is ascribed to the co-existence of the two orientations of the molecular dipoles. 相似文献
4.
Tetsuo Morikawa 《Chemical physics letters》1975,32(3):521-522
The orthonormality-constrained variation method is developed, the application of which gives an exact SCF equation. The variational procedure used in deriving the equation clarifies the source and meaning of two kinds of arbitrary parameters which appear by the use of the method of lagrangean multipliers. 相似文献
5.
Fujikawa Y Akiyama K Nagao T Sakurai T Lagally MG Hashimoto T Morikawa Y Terakura K 《Physical review letters》2002,88(17):176101
The structure of Ge(105)-(1 x 2) grown on Si(105) is examined by scanning tunneling microscopy (STM) and first-principles calculations. The morphology evolution with an increasing amount of Ge deposited documents the existence of a tensile surface strain in Si(105) and its relaxation with increasing coverage of Ge. A detailed analysis of high-resolution STM images and first-principles calculations produce a new stable model for the Ge(105)-(1 x 2) structure formed on the Si(105) surface that includes the existence of surface strain. It corrects the model developed from early observations of the facets of "hut" clusters grown on Si(001). 相似文献
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方永得 张玉虎 M.Oshima Y.Toh 周小红 M.Koizumi A.Osa A.Kimura Y.Hatsukawa T.Morikawa M.Nakamura M.Sugawara H.Kusakari 《中国物理 C》2006,30(2):99-104
利用在束γ谱学实验技术, 通过173Yb(19F,4nγ)反应
布居了188Au的高自旋态, 并对其准粒子带结构进行了研究. 基于实验测量结果, 对原有的双奇核188Au能级纲图做了较大的修改. 通过系统性比较, 对15+以上的能级结构进行了讨论. 相似文献
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M. Sugawara Y. Toh T. Czosnyka M. Oshima T. Hayakawa H. Kusakari Y. Hatsukawa J. Katakura N. Shinohara M. Matsuda T. Morikawa A. Seki F. Sakata 《The European Physical Journal A - Hadrons and Nuclei》2003,16(3):409-414
Electromagnetic properties of the low-lying states in a 70Ge nucleus were studied through the multiple Coulomb excitation of a 70Ge beam with a natPb target. Relative γ-ray intensities were measured as a function of emission angle relative to the scattered projectile.
Sixteen E2 matrix elements, including diagonal ones, for 6 low-lying states have been determined using the least-squares search code
GOSIA. The expectation values 〈Q
2〉 of 01
+ and 02
+ states in 70Ge are compared with those in 72, 74, 76Ge. Simple mixing calculations indicate that the 02
+ states in 70Ge and 72Se can be treated as deformed intruder states. It is shown that the deformed intruder becomes the ground state in 74Kr. These interpretations of the 02
+ states in this region are compared with the potential-energy surface calculations by the Nilsson-Strutinsky model, which
allow to interpret the experimental results in a qualitative way from the theoretical point of view.
Received: 2 September 2002 / Accepted: 5 November 2002 / Published online: 25 February 2003
RID="a"
ID="a"e-mail: sugawara@pf.it-chiba.ac.jp
Communicated by D. Schwalm 相似文献
10.
利用重离子熔合蒸发反应149Sm(27Al,4nγ)172Re布居了形变双奇核172Re的高自旋态,用12套带有BGO反康普顿抑制的高纯锗探测器阵列进行了在束γ实验测量,首次建立了形变双奇核172Re由3个转动带构成的高自旋态能级纲图.研究和讨论了3个转动带的结构特征,基于已有的高自旋态核结构知识并通过系统学比较和分析指出它们的准粒子组态分别为πh11/2⊙νi13/2,πh9/2⊙νi13/2和π1/2-[541]⊙ν1/2-[521].发现前两个转动带在自旋小于18.5h时其转动能级呈现反常的旋称劈裂. 相似文献