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Masahiro Terashima Takuya Miyayama Tetsuro Shirao Hin Wai Mo Yasuhiro Hatae Hiroshi Fujimoto Katsumi Watanabe 《Surface and interface analysis : SIA》2020,52(12):948-952
Low-energy inverse photoelectron spectroscopy (LEIPS) and ultraviolet photoelectron spectroscopy (UPS) incorporated into the multitechnique XPS system were used to probe the ionization potential and the electron affinity of organic materials, respectively. By utilizing gas cluster ion beam (GCIB), in situ analyses and depth profiling of LEIPS and UPS were also demonstrated. The band structures of the 10-nm-thick buckminsterfullerene (C60) thin film on Au (100 nm)/indium tin oxide (100 nm)/glass substrate were successfully evaluated in depth direction. 相似文献
74.
Building on the pioneering work of Jean-Marie André and working in the laboratory he founded, the authors have developed a code called FT-1D to make Hartree-Fock electronic structure computations for stereoregular polymers using Ewald-type convergence acceleration methods. That code also takes full advantage of all line-group symmetries to calculate only the minimal set of two-electron integrals and to optimize the computation of the Fock matrix. The present communication reports a benchmark study of the FT-1D code using polytetrafluoroethylene(PTFE) as a test case. Our results not only confirm the algorithmic correctness of the code through agreement with other studies where they are applicable, but also show that the use of convergence acceleration enables accurate results to be obtained in situations where other widely-used codes(e.g., PLH and Crystal) fail. It is also found that full attention to the line-group symmetry of the PTFE polymer leads to an increase of between one and two orders of magnitude in the speed of computation. The new code can therefore be viewed as extending the range of electronic-structure computations for stereoregular polymers beyond the present scope of the successful and valuable code Crystal. 相似文献
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Probing the Zintl–Klemm Concept: A Combined Experimental and Theoretical Charge Density Study of the Zintl Phase CaSi 下载免费PDF全文
M.Sc. Iryna M. Kurylyshyn Prof. Dr. Thomas F. Fässler M.Sc. Andreas Fischer Dipl.‐Phys. Christoph Hauf Dr. Georg Eickerling Dipl.‐Phys. Manuel Presnitz Prof. Dr. Wolfgang Scherer 《Angewandte Chemie (International ed. in English)》2014,53(11):3029-3032
The nature of the chemical bonds in CaSi, a textbook example of a Zintl phase, was investigated for the first time by means of a combined experimental and theoretical charge density analysis to test the validity of the Zintl–Klemm concept. The presence of covalent Si? Si interactions, which were shown by QTAIM analysis, supports this fundamental bonding concept. However, the use of an experimental charge density study and theoretical band structure analyses give clear evidence that the cation–anion interaction cannot be described as purely ionic, but also has partially covalent character. Integrated QTAIM atomic charges of the atoms contradict the original Zintl–Klemm concept and deliver a possible explanation for the unexpected metallic behavior of CaSi. 相似文献
77.
Band‐Gap Manipulations of Monolayer Graphene by Phenyl Radical Adsorptions: A Density Functional Theory Study 下载免费PDF全文
Phenyl radical (Ph.) adsorption on monolayer graphene sheets is used to investigate the band‐gap manipulation of graphene through density functional theory. Adsorption of a single Ph. on graphene breaks the aromatic π‐bond and generates an unpaired electron, which is delocalized to the ortho or para position. Adsorption of a second radical at the ortho or para position saturates the radical by electron pairing and results in semiconducting graphene. Adsorption of a second radical at the ortho position (ortho–ortho pairing) is found to be more favorable than adsorption at the para position (ortho–para pairing), and the ortho–ortho pairing has stronger effects on band‐gap opening compared with ortho–para pairing. Adsorption of even numbers of Ph. on graphene by ortho–ortho and ortho–para pairings, in general, increases the band gap. Our study shows promise of band‐gap manipulation in monolayer graphene by Ph. adsorption, leading to potential wider applications of graphene. 相似文献
78.
Single atom chemically doped graphene has been theoretically studied by density functional theory. The largest band gap, 0.62 eV, appears in arsenic atom doped graphene, then 0.60 eV comes by the tin atom, whose deformations can neither be ignored. It is also found that oxygen and iron single atom embedded graphene can open band gap by 0.52 and 0.54 eV, respectively. Moreover, doping O atom shows little distortion and high stability by charge redistribution. The band gap of Fe doped graphene is opened by orbital hybridization. The other heteroatom doped results are a little inferior to them. 相似文献
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This paper presents a theoretical model for the size-dependent band structure of magneto-elastic phononic crystal(PC) nanoplates according to the Kirchhoff plate theory and Gurtin-Murdoch theory, in which the surface effect and magneto-elastic coupling are considered. By introducing the nonlinear coupling constitutive relation of magnetostrictive materials, Terfenol-D/epoxy PC nanoplates are carried out as an example to investigate the dependence of the band structure on the surface effect, magn... 相似文献
80.
基于传输矩阵法,数值研究了掺杂对一维光子晶体带隙特征的影响。研究表明:掺杂时,禁带中心会出现一导带,导带深度会随着掺杂位置、杂质折射率的变化而发生变化。当晶体结构给定时,总存在一个掺杂位置,使其禁带中心的导带深度达到最深;而对于给定的掺杂位置,当杂质折射率为某特定值时,禁带中心同样也会出现一个深度最深的导带,这种特性可应用于滤波器件和光学谐振腔的设计。 相似文献