密度函数理论
密度函数理论的相关文献在1991年到2017年内共计48篇,主要集中在化学、化学工业、一般工业技术
等领域,其中期刊论文40篇、会议论文8篇、专利文献58614篇;相关期刊27种,包括黑龙江大学自然科学学报、山东科学、世界科学等;
相关会议7种,包括2007年全国复合材料力学研讨会、第六届全国颗粒测试学术会议、中国化学会2005年中西部十五省(区)、市无机化学化工学术交流会等;密度函数理论的相关文献由113位作者贡献,包括于海涛、刘岩、王碧等。
密度函数理论—发文量
专利文献>
论文:58614篇
占比:99.92%
总计:58662篇
密度函数理论
-研究学者
- 于海涛
- 刘岩
- 王碧
- 覃松
- 阮尚全
- CHEN
- WANG
- 刘振宇
- 张现周
- 张顺如
- 徐伯华
- 杨全红
- 杨正红
- 樊颜贞
- 罗志环
- 谢林华
- 黎永耀
- AI
- ANJi-ming
- Bi-xia
- BormanS
- CHEN Feng
- CHEN Long
- CHENYong
- Cai-rong
- Chang-Sheng
- Chun-Zhi
- Dong-lai
- Dr Mattias Thommes
- Guang-ji
- Guozhong He
- HONGHan-lie
- HU BaoShan
- JIN Shuo
- Jianyong Liu
- Jindou Huang
- LI
- LI Li
- LIU Ying
- LIU YueLin
- LU GuangHong
- Martias Thommes
- MiN Xin-min
- QI XueQiang
- RU Qiang PENG Wei ZHANG Zhiwen HU Shejun LI Yanling
- Ren-An
- SUN
- ShuhaoWen
- WANG Xu-chao
- WANGXin-qiang
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解炜;
曲思建;
王鹏;
李兰廷;
梁大明
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摘要:
利用烟煤和无烟煤单种煤及配煤制备活性焦,通过密度函数理论解析N2在77 K条件下对活性焦样品的吸附/解吸等温线,得出其孔容参数和BET比表面积,并通过酸碱滴定表征活性焦样品的表面化学性质;利用固定床反应装置评价在180°C、SO2浓度为456 mg/Nm3模拟烟气条件下的脱硫效果.结果表明:通过配煤制备的活性焦产品其孔结构的发育兼具了2种煤的特点,而其表面化学性质比单种煤制备的活性焦更为丰富;活性焦的表面化学性质对其烟气脱硫性能起到主导作用,有着合理表面酸性位和碱性位构成的活性焦产品有着最佳的脱硫效果.
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张顺如;
谢林华
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摘要:
基于第一性原理密度泛函理论,采用广义梯度近似的赝势平面波方法计算了中红外非线性光学材料ZnGeP2晶体的几何结构,弹性常数和力学性质.利用计算得到的平衡晶格体积附近不同原胞体积所对应的晶格总能量,通过拟合Birch-Murnaghan状态方程,得到了ZnGeP2晶体的体弹模量B0以及其对压力的一阶导数B′0.利用计算得到的弹性常数Cij,我们获得了ZnGeP2晶体的剪切模量G,杨氏模量Y,泊松比ν,各向异性因子A等力学性质.
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张顺如;
邓晓鹏;
谢林华
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摘要:
基于第一性原理密度泛函理论,采用局域密度近似的赝势平面波方法计算了掺硫元素红外光学材料GaSe 晶体的物性,包括晶体结构参数优化、微观电子结构和宏观光学性质。计算的纯 GaSe 晶格常数的结果与其他实验值较吻合,随着硫含量的增加 GaSe1- x Sx 晶格常数呈减小趋势。计算得到的电子带结构表明,GaSe1- x Sx 是直接带隙半导体材料,能带带隙宽带随着硫含量增加而逐步增加。通过分析计算所得的 GaSe1- x Sx 光吸收曲线发现该系列晶体具有良好的光学质量,随组分比增加,固溶体 GaSe1- x Sx 吸收曲线低能端光吸收限蓝移。%The structural ,electronic ,and optical properties of the GaSe1 - xSx semiconductor are calculated using a first -principle density - functional theory (DFT ) method considering the exchange - correlation function within the local density approximation (LDA) .The calculated structural parameters of the unit cell of the pure GaSe is in favorable agreement with the experimental data ,while the lattice constants of the S doped - GaSe decreases with the increasing concentration of S elements . Results on band structure are presented ,the energy gaps all are found to be direct for this materials ,and found the band gaps of GaSe1 - x Sx increases with the the increasing concentration of S as well .The calculated optical absorption coefficient show consistent results that GaSe1 - x Sx crystals are excellent nonlinear optical material .
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Jindou Huang;
ShuhaoWen;
Jianyong Liu;
Guozhong He
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摘要:
In this study,we have performed first-principles screened exchanged hybrid density function theory with the HSE06 function calculations of the C-Mo,C-W,N-Nb and N-Ta codoped anatase TiO 2 systems to investigate the effect of codoping on the electronic structure of TiO 2.The calculated results demonstrate that(W(s)+C(s)) codoped TiO 2 narrows the band gap significantly,and have little influence on the position of conduction band edges,therefore,enhances the efficiency of the photocatalytic hydrogen generation from water and the photodegradation of organic pollutants.Moreover,the proper oxygen pressure and temperature are two key factors during synthesis which should be carefully under control so that the desired(W(s)+C(s)) codoped TiO 2 can be obtained.
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于海涛
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摘要:
利用量子化学计算方法对CP与C2H2+的反应机理做了详细的理论研究.计算结果表明,通过动力学有利的反应通道生成的主要产物是HCCCP+.反应是以CP分子的碳原子以无势垒的方式进攻C2H2+的π电子开始的,直接生成l - phosphorous - cyclopropylene阳离子.这个阳离子最后通过C-H键断裂反应生成最终的有利产物HCCCP+.CP+ C2 H2+的反应机理与CN+C2H2+相似.此外,G2级别的反应能量结果表明,重要的中性分子HCCCX (X=N,P)可以通过HCCCX+(X=N,P)而获得.%A detailed mechanism investigation concerning the reaction of CP with C2H2+ was performed by means of quantum chemistry methods.The calculated results indicate that the most favorable reaction product is the molecule ion HCCCP +,formed through a dominant reaction pathway in the reaction kinetics of CP + C2H2+,i.e.,a barrierless C - atom attack of CP at the π electron of C2H2+ to 1 -phosphorous - cyclopropylene cation followed by a C - H bond dissociation to the final product HCCCP +.The reaction mechanism of CP with C2H2+ is very similar to that of CN with C2H2+.Also,the calculated G2 reaction energies indicate that HCCCX + ( X =N,P) can be considered as feasible precursors of important neutral molecules HCCCX (X =N,P).
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RU Qiang PENG Wei ZHANG Zhiwen HU Shejun LI Yanling
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摘要:
The physical characters and electrochemical properties of various phases in a Sn-Zn electrode,such as formation energy,plateau potential,specific capacity,as well as volume expansion,were calculated by the first-principles plane-wave pseudo-potential method based on the density functional theory.Sn-Zn films were also deposited on copper foils by an electroless plating technique.The actual composition and chemical characters were explored by scanning electron microscopy (SEM),X-ray diffraction (XRD),plasma atomic emission spectrometry (ICP),and constant current charge/discharge measurements (CC).The results show that separation phases with tin and zinc including a small quantity of Cu6Sn5 phase were obtained,the initial lithium insertion capacity of the Sn-Zn film was 661 mAh/g,and obvious potential plateaus of about 0.4 V and 0.7 V were displayed,which is in accordance with the results of theoretical calculations.The capacity of the Sn-Zn film decreased seriously with the increase of cycle number.
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周卫;
杨红卫;
杨宇
- 《第四届中国功能材料及其应用学术会议》
| 2001年
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摘要:
本文报道了用密度函数理论计算Ge电子态的方法和结果.我们用密度函数理论处理电子-电子相互作用,用赝势理论处理了电子-电子核相互作用,加上超原胞使理论可处理非周期几何的构型,使计算成为可能.同时在程序中使用重复循环计算最小化技术,可以弛豫原子的位置,使计算更为精确.通过以上方法成功计算出了Ge电子态结构.
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杨正红;
Dr Mattias Thommes
- 《第六届全国颗粒测试学术会议》
| 2005年
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摘要:
气体吸附法是获得多孔材料全面表征的极好方法,它可以反映比表面、孔分布和孔隙度等方面的信息,但是,这需要对吸附过程有一个详细的了解,包括在多孔材料上流体的吸附和相变化及其对吸附等温线的影响,这是表面分析和孔分析的基础.孔宽、孔形及有效的吸附能是测定孔填充过程的因子.如果是所谓微孔(按照IUPAC分类,孔宽<2nm)孔填充是一个连续的过程;而如果是介孔(中孔,孔宽在2~50nm之间),孔填充则是气体在孔内的凝聚过程,它表现为一级气-液相转移.
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