云南高校图书馆联盟文献共享服务平台- DFTB

DFTB: 作品数：10被引量：9H指数：2; 导出分析报告; 相关领域：理学一般工业技术更多>>; 相关作者：姚青荣王仲民周平王凤廷王志刚更多>>; 相关机构：中国科学技术大学深圳晶泰科技有限公司桂林电子工业学院深圳大学更多>>; 相关期刊：《Journal of Materials Science & Technology》《Soft Nanoscience Letters》《物理化学学报》《Nano Materials Science》更多>>; 相关基金：国家自然科学基金广西壮族自治区自然科学基金北京市属高等学校高层次人才引进与培养计划国家重点基础研究发展计划更多>>

Efficient predictions of formation energies and convex hulls from density functional tight binding calculations: 《Journal of Materials Science & Technology》2023年第10期236-244,共9页Anshuman Kumar Zulfikhar A.Ali Bryan M.Wong; supported by the U.S.Department of Energy,Na-tional Energy Technology Laboratory(NETL),under Award No.DE-FE0030582.; Defects in materials significantly alter their electronic and structural properties,which affect the per-formance of electronic devices,structural alloys,and functional materials.However,calculating all the possible d...; 关键词：CASM DFTB DFT Formation energy CONVEX HULL

First principles study of field effect device through van der Waals and lateral heterostructures of graphene, phosphorene and graphane被引量：1: 《Nano Materials Science》2022年第1期52-59,共8页C.Rebolledo Espinoza D.A.Ryndyk A.Dianat R.Gutierrez G.Cuniberti; supported through the German Research Foundation within the project “Straintronics of imperfect quasi-two-dimensional materials: coplanar vs lamellar heterostructures” (CU 44/43).; Chemical modification and vertical stacking of two-dimensional materials are promising techniques for new nanoelectronic devices. We present Density Functional Tight Binding(DFTB) calculations of a field-effect device...; 关键词：2D materials van der Waals hetenstucture GRAPHENE PHOSPHORANE GRAPHANE DFTB Defects Fleld effect

基于改进ReaxFF力场的全氟己酮热分解机理研究: 《消防科学与技术》2020年第11期1482-1485,共4页谷伟彭章娥; 国家自然科学基金重大研究计划培育项目(91952102); 采用基于密度泛函的紧束缚模型(DFTB)和改进的反作用力场(ReaxFF)对全氟己酮的热分解机理进行反应分子动力学仿真研究,分析了热分解的初始反应路径、微观反应过程以及体系内气体的生成机理,探讨了温度对全氟己酮热分解的影响,建立了以...; 关键词：全氟己酮 REAXFF DFTB 热分解机理

DFT study on the interaction of HCHO molecule with S-doped TiO_(2) (001) surface without and with water and oxygen molecules被引量：3: 《Journal of Materiomics》2019年第4期558-566,共9页Guofei Wu Cuihua Zhao Xi Zhou Jianhua Chen Yuqiong Li; supported by Guangxi Natural Science Foundation(No.2017GXNSFAA198247).; The interactions of formaldehyde(HCHO)molecule with S-doped anatase TiO_(2)(001)surface without and with water and oxygen were studied by density functional theory(DFT).The adsorption energy of HCHO adsorption on S-do...; 关键词：TiO_(2)(001)surface S surfacedoping Formaldehyde adsorption H_(2)O+O_(2) DFTB

Thermal bridging of graphene nanosheets via covalent molecular junctions: A non-equilibrium Green's functions-density functional tightbinding study被引量：2: 《Nano Research》2019年第4期791-799,共9页Diego Martinez Gutierrez Alessa ndro Di Pierro Alessa ndro Pecchia Leon ardo Medra no San donas Rafael Gutierrez Mar Bernal Bohayra Mortazavi Gianaurelio Cuniberti Guido Saracco Alberto Fina; Despite the uniquely high thermal conductivity of graphene is well known,the exploitation of graphene into thermally conductive nanomaterials and devices is limited by the inefficiency of thermal contacts between the ...; 关键词：THERMAL CONDUCTANCE molecular junctions Green's functions density functional TIGHT-BINDING (DFTB) graphene heat transport PHONON transmission function

Molecular Simulations in Materials Science被引量：2: 《物理化学学报》2018年第10期1095-1096,共2页SUN Huai; Molecular simulation finds application in a wide range of research fields based on life and materials sciences.It helps comprehend and predict the chemical and physical properties of substances;thus,it is useful in di...; 关键词：DENSITY FUNCTIONAL tight-binding(DFTB) DENSITY FUNCTIONAL theory(DFT)

采用优化的DFTB参数对铜(111)表面碳二聚化的分子动力学研究（英文）: 《物理化学学报》2018年第10期1116-1123,共8页殷迪邱宗仰李湃李震宇; The project was supported by National Natural Science Foundation of China(21573201);the Ministry of Science and Technology of China(2016YFA0200604);and the Special Program for Applied Research on Super Computation of the National Nature Science Foundation of China-Guangdong Joint Fund(U1501501)~~; 针对铜表面化学反应,我们发展了一套铜-碳体系的密度泛函紧束缚(DFTB)参数。测试结果表明这套参数可以很好的描述吸附铜或碳原子前后铜表面的几何结构和能量。基于这套参数,我们对Cu(111)表面的碳二聚化过程进行了分子模拟研究。即使在...; 关键词：铜表面碳二聚体 DFTB 分子模拟

Density Functional Based Tight Binding (DFTB) Study on the Thermal Evolution of Amorphous Carbon: 《Graphene》2016年第2期51-54,共4页Chung-Kiak Poh Han-Ping D. Shieh; Density functional based tight binding (DFTB) model is employed to study the sp3-to-sp2 transformation of diamond-like carbon at elevated temperatures. The understanding could lead to the direct-growth of graphene on ...; 关键词：Diamond-Like Carbon GRAPHENE DFTB Fiber Structure CLUSTER Molecular Dynamics

Interaction of Boron-Nitrogen Substitued Graphene Nanoribbon with Nucleobases: The Idea of Biosensor: 《Soft Nanoscience Letters》2013年第4期43-45,共3页Barnali Bhattacharya Ngangbam Bedamani Singh Utpal Sarkar; In this paper we have designed a biosensor device built from B-N substituted graphene nanoribbon within density functional based tight-binding (DFTB) framework. We have investigated the interaction of the nucleobases ...; 关键词：BIOSENSOR DFTB NUCLEOBASES Transport Properties NANORIBBON

基于DFTB法的碳纳米管(CNT )储氢机理的探讨被引量：1: 《桂林电子工业学院学报》2005年第4期25-28,共4页王仲民姚青荣; 碳纳米结构材料(C60,CNT)被认为是氢能的主要载体而备受关注,但近几年来的报道不尽一致。基于DFTB分析法,结合相关的研究成果,从氢与碳纳米结构的原子相互作用入手,探讨CNT储氢的可行性,并介绍了氢化的C60-H和CNT-H结构和电化学特性。...; 关键词：碳纳米管(CNT) 电化学储氢 DFTB

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