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DFT studies of thermoelectric properties of R-Au intermetallics at 300 KSardar Ahmad1,2,Rashid Ahmad1,2,Muhammad Bilal1,3,Najeeb Ur Rehman21. Center for Computational Materials Science, University... proved the metallic nature of these compounds. Post-DFT(BoltzTraP) calculations were carried out to explore their thermoelectric properties like electrical conductivities. Seebeck coefficient......
DFT studies of thermoelectric properties of R-Au intermetallics at 300 KSardar Ahmad1,2,Rashid Ahmad1,2,Muhammad Bilal1,3,Najeeb Ur Rehman21. Center for Computational Materials Science, University... proved the metallic nature of these compounds. Post-DFT(BoltzTraP) calculations were carried out to explore their thermoelectric properties like electrical conductivities. Seebeck coefficient......
水分子在Au和Cu及其合金表面的吸附与分解DFT计算研究蒋宗佑1,2,赵宗彦1,21. 昆明理工大学材料科学与工程学院2. 云南大学材料科学与工程学院云南省微纳材料与技术重点实验室摘 要:采用密度泛函方法研究了水分子在Au,Cu和AuCu二元金属合金表面的不同吸附状态和裂解反应路径,并且比较不同表面的催化性能.结果表明,研究中所考虑4种模型的反应活性顺序如下(以反应活化能为比较标准):Au(111)<AuCu(111)-Cu<AuCu(111)-Au<Cu(111).相对于AuCu(111)-Cu表面和Au(111)表面,这与水分子的分子吸附状态在AuCu(111)-Au表面和Cu(111)表面的吸附能相对较小,而解离吸附状态时的吸附能相对较大有关.根据金属催化剂表面与吸附物的电子转......
巯基乙酸和巯基乙醇对黄铁矿抑制作用的DFT计算王瑜1,刘建1,2,罗德强1,先永骏1,21. 昆明理工大学省部共建复杂有色金属资源清洁利用国家重点实验室2. 昆明理工大学国土资源工程学院摘 要:基于密度泛函理论的第一性原理和前线轨道理论计算,通过Materials Studio 8.0软件模拟计算黄铁矿晶体结构以及(100)解理面的电子结构.探讨巯基类小分子(巯基乙酸,巯基乙醇)与水分子在黄铁矿(100)表面的吸附,研究其电子结构对抑制剂吸附的影响.通过对黄铁矿态密度以及布居研究结果显示:黄铁矿(100)解离面的原子态密度发生了变化,为表面活性质点提供了依据.通过研究巯基类小分子与水在黄铁矿表面的吸附发现:与水分子相比,巯基类小分子更易在黄铁矿表面吸附.通过前线轨道计算发现黄铁矿晶体中S原子对最高占据......
Stacking fault,dislocation dissociation,and twinning in Pt3Hf compounds:a DFT studyShun-Meng Zhang,Kai Xiong,Cheng-Chen Jin,Zong-Bo Li,Jun-Jie He,Yong MaoNational Center for International Research on Photoelectric and Energy Materials,School of Materials and Energy,Materials Genome Institute,Yunnan University摘 要:The Pt3Hf compound plays a decisive role......
酮-3-甲酰胺类化合物;密度泛函理论(DFT);量化参数;蚕豆蚜;棉红蜘蛛;杀虫活性;杀虫机理;定量构效关系(QSAR) 中图分类号:S482.3+7;O6-051 文献标志码:A 文章编号... (DFT)/B3LYP method, with the basic set 6-31G, was employed to calculate the molecular geometries and electronic structures of 34 N-arylaminocarbonyl-2-benzothiazolinone/benzoxazolone compounds. ELUMO......
长度不同的二维离散Fourier变换的向量编码算法张昊1,杨进1,陈兆斗21. 中国地质大学(北京)地球物理与信息技术学院2. 中国地质大学(北京)数理学院摘 要:离散傅里叶变换(Discrete Fourier Transform,DFT)在信号处理上扮演着非常重要的角色.本文给出了各维长度不同的二维DFT快速算法.这种算法利用了对于高维整点的向量编码(vectorcoding)技术.与传统的行列算法相比较大大减少了乘法数量和迭代次数,并且省去了对数据的转置.这种方法可以推广到更高维的DFT上.本文以二维为例,向量编码算法(简称VC算法)与行列算法相比,在加法次数相同的情况下,乘法次数约为行列算法的四分之三,迭代次数更是减少了一半.关键词:离散傅里叶变换(DFT);快速傅里叶变换......
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]. Zeitschrift für Kristallographie, 2005, 220: 567-570. [21] ZHAO Z Y, LIU Q L, ZHAO X. DFT calculations study of structural, electronic, and optical properties of Cu2ZnSn(S1-xSex)4 alloys[J]. Journal... of the transition metals and their carbides and nitrides[J]. Chinese Physics, 2005, 14(11): 2287. Structure and properties of Ti-Ta alloys with different crystal phases studied by DFT calculations SHAO Xiao-mei1......
A Fundamental DFT Study of Anatase(TiO2) Doped with 3d Transition Metals for High Photocatalytic Activities刘晓烨1,李育彪2,3,WEI Zhenlun2,SHI Ling11. Hubei Key Laboratory of Industrial Fume and Dust Pollution Control,Jianghan University2. School of Resources and Environmental Engineering,Wuhan University of Technology3. The Natural and Built Environments Research Centre,School of Natural and Built......