检索结果-南通市图书馆

Band Structure Calculation of Si and Ge by Non-Local Empirical pseudo-potential Technique

Journal of Electronic Science and Technology of China 2005年第1期3卷 52-56页

作者：陈勇 Ravaioli Umberto School of Microelectronics and Solid-State Electronics UESTC Chengdu 610054 China Beckman Institute University of Illinois at Urbana-Champaign Urbana 61801 USA

In this paper, the principle of spatial nonlocal empirical pseudopotential and its detailed calculation procedure is presented. Consequently, this technique is employed to calculate the band structures of Silicon and Germaniun. By comparing the results with photoemission experimental data, the validity and accuracy of this calculation are fully conformed for valence or conductance band, respectively. Thus it can be concluded that the spin-orbit Hamiltonian will only affect the energy band gap and another conductance or valence band structure. Therefore, this nonlocal approach without spin-orbit part is adequate for the device simulation of only one carrier transport such as metal oxide semiconductor field effect transistors (MOSFET)’s, and it can significantly reduce the complication of band structure calculation.

关键词： band structure pseudo-potential brillouin zone Silicon Germanium

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Ab-Initio Study of Cobalt Impurity Effects on Phonon Spectra, Mechanical and Thermal Properties of Single Wall Carbon Nanotube （5,0）

引用

Chinese Physics Letters 2014年第4期31卷 110-113页

作者： H. Tashakori B. Khoshnevisan F. Kanjouri Faculty of Physics University of Kashan Kashan Iran Faculty of Physics Kharazmi University Karaj Iran

We use density functional perturbation theory based on the pseudo-potential to calculate the phonon spectrum, phonon density of states, specific heat capacity and mechanical properties of pristine and cobalt doped （5,0） single wall carbon nanotube （CNT）. In the calculations, we consider one Co atom in the center of the unit cell of the tube and it is shown that the pristine （5~0） CNT is nonmagnetic while the Co-doped tube becomes magnetic. Young＇s modulus for both systems is about 1 TPa （＇after Co-doping it goes slightly higher） and the Poisson ratio for the pristine tube becomes quite a bit larger than the doped one. On the other hand, the calculated value of radial breath mode for the pristine CNT is in good agreement with the experimental reports while after Co-doping it is increased. In addition, heat capacity of the doped CNT is reduced, which leads to some important empirical applications.

关键词： Wall Carbon Nanotube Ab-Initio pseudo-potential

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Molecular Structure, Electronic Structure, Properties and Analyses of Five Azopyridine Ruthenium Complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl<sub>2</sub>(4,6-Dimethyl-Phenylazopyridine)<sub>2</sub>as potential Cancer Drugs: DFT and TD-DFT Investigations

引用

Computational Chemistry 2018年第3期6卷 27-46页

作者： Nobel Kouakou N’Guessan Kafoumba Bamba Ouattara Wawohinlin Patrice NahosséZiao Laboratoire de Thermodynamique et Physico-Chimie du Milieu UniversitéNangui AbrogouaAbidjanC&ocirc te d’Ivoire

Ground state geometries, natural bond orbital (NBO), analysis of frontier molecular orbitals (FMOs), analysis and spectral (RMN and UV-Visible) properties of five azopyridine ruthenium (II) complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl2(Dazpy)2 have been theoretically studied by the Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) methods using two basis sets: Lanl2DZ and a generic basis set in gas or in chloroform solvent. Dazpy stands for 4,6-dimethyl-phenylazopyridine. Optimized geometry shows that, except β-Cl, all the other four isomers α-Cl, γ-Cl, δ-Cl and ε-Cl are C2 symmetrical. Otherwise, a good agreement was found between experimental and the calculated geometry and NMR data. Moreover, Lanl2DZ effective core potential basis set provides good chemical shifts and geometric properties. Furthermore, the prediction of the frontier orbitals (Highest Occupied Molecular Orbital or HOMO and Lowest Unoc-cupied Molecular Orbital or LUMO) shows that the most active isomer suita-ble for electronic reactions is admitted to be δ-Cl. Besides, the NBO analysis indicates that the Ru-N is formed by the electron delocalization of lone pair atomic orbital of N2 and Npy to Ru. Also, the strongest interactions between LP(N) with LP*(Ru) and LP(Cl) with LP*(Ru) stabilize the molecular struc-ture. In addition, NBO shows that the five d orbitals of Ru in the complex are organized so that there is no order of priority from one complex to another. Therefore, the transition LP(Ru) → π*(N1 = N2) corresponding to Metal to Li-gand Charge Transfer (MLCT) is in reality no more than d → π*. Besides, TDDFT prediction in chloroform solvent reveals that all the five isomerics complexes absorb in the visible region as well as efficient photosensitizers. What’s more, δ-RuCl2(dazpy)2 can potentially act as the excellent sensitizer with a large band of absorption in visible region and a small excited energy. This study can help design and find out the abili

关键词： Azopyridine DFT NBO pseudo-potential Ru(II) Complexes

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

THE NONLINEAR ROSSBY WAVES IN A BAROCLINIC ATMOSPHERE

引用

Chinese Science Bulletin 1991年第22期36卷 1885-1889页

作者：朱开成王琴李湘如 Department of Physics Jishou University. Jishou 416000 PRC Department of Physics Jiangxi Normal University. Nanchang 330027. PRC

Under semi-geostrophic approximation, the governing equations of motion for a three-dimensional baroclinic atmosphere can be written

关键词： semi-geostrophic approximation pseudo-energy pseudo-potential function phase orbit Rossby waves

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Propagation of Electrostatic Waves in an Ultra-Relativistic Dense Dusty Electron-Positron-Ion Plasma

引用

Journal of Modern Physics 2012年第8期3卷 850-855页

作者： N. Roy M. S. Zobaer A. A. Mamun Department of Physics Jahangirnagar University Savar Dhaka Bangladesh

The nonlinear propagation of waves (specially solitary waves) in an ultra-relativistic degenerate dense plasma (containing ultra-relativistic degenerate electrons and positrons, cold, mobile, inertial ions, and negatively charged static dust) have been investigated by the reductive perturbation method. The linear dispersion relation and Korteweg de-Vries equation have been derived whose numerical solutions have been analyzed to identify the basic features of electrostatic solitary structures that may form in such a degenerate dense plasma. The existence of solitary structures has been also verified by employing the pseudo-potential method. The implications of our results in astrophysical compact objects have been briefly discussed.

关键词： Degenerate Plasma Ultra-Relativistic Limit Solitary Waves K-dV Equation pseudo-potential Method

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

在线全文

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：