2. 您的位置
3. 首页
4. 会议论文
5. Electronic structure and Optical Properties of Phosphorene/Graphene and Phosphorene/Hexagonalboron n

Electronic structure and Optical Properties of Phosphorene/Graphene and Phosphorene/Hexagonalboron n

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：superficalness

【摘 要】

：

Phosphorene have attracted great attention owing to its fascinating properties.However,the phosphorus has a trouble of degradation due to lightillumination,oxygen,and water.

【作 者】

：

QingyunTu Wenshan Ning Qiong Luo 

【机 构】

：

Center for Computational Quantum Chemistry; School of Chemistry and Environment, South China Normal

【出 处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年10期

下载到本地 , 更方便阅读

下载此文 赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

Phosphorene have attracted great attention owing to its fascinating properties.However,the phosphorus has a trouble of degradation due to lightillumination,oxygen,and water.

其他文献

Conversion from Cyclic to Chain Structurein Boron Carbonyl Clusters:A Study of Infrared Spectroscopy

Boron is an interesting element with unusual polymorphism.B3is the smallest cluster in the series of pure boron clusters,which plays an importantrole for maintaining the 3c-2e bonds in planar and full

会议

Boron Carbonyl ClustersInfrared Photodissociation SpectroscopyTheoretical Calc

两电性高分子材料表面水分子结构的和频光谱研究

具有抗生物吸附特性的两电性高分子聚合物材料在造船业及生物医学工程中有着很好的应用前景。在亲水聚合物表面形成的致密水层在抗生物吸附中被证明是至关重要，但是材料抗生物吸附特性的具体机理：水分子在聚合物膜的渗透、水分子取向、聚合物与盐离子的结合作用等都尚未完全阐明。

会议

两电性高分子和频振动光谱抗生物吸附

Computational Characterization of Defects in Metal-Organic Frameworks:Spontaneous and Water-induced

Zeolitic imidazole frameworks(ZIFs)are an important class of porous crystalline metalorganic framework(MOF)materials that have attracted widespread attention for applications ranging from gas adsorpti

会议

Zeolitic imidazolate frameworkVacancySubstitutionDensity functional theory

Theoretical studies of potential energy surface and rovibrational transition frequencies for CO2-CO

Recently,some interesting results have been reported in experiment for CO2-CO van der Waals complex,such as the O-bonded structure and the corresponding intermolecular vibrational frequencies [1,2].A

会议

vdW complexPotential energy surfacebound stateintermolecular vibration freque

Intersystem Crossing Dynamics of Dioxygen Binding with a Heme-Related Model:The Role of Spin Forbidd

Enzymes containing heme,non-heme iron or copper active sites play an essential role in the dioxygen activation for substrate oxidation.The spin flip events of the triplet dioxygen molecule,mediated by

会议

spin-orbit couplingnon-adiabatic dynamicsspin forbidden reaction mechanism

DFT Study on the Mechanisms of Phosphine-Catalyzed [2+4] Annulation of Allenoates with Thiazolone-De

Phosphine-catalyzed annulation reactions of allenaotes have emerged as a powerful tool for the synthesis of carbocyclic and heterocyclic compounds,and serve as key steps in the total synthesis of some

会议

Phosphine-catalyzedreaction mechanismDFT[2+4] Cycloaddition

发展统一描述内转换和系间窜越无辐射跃迁的非绝热直接动力学方法及其在激发态质子转移过程中的应用

基于轨迹的从头算非绝热分子动力学模拟已经用于研究涉及圆锥交叉的光异构和光反应过程,最近它被拓展至研究系间窜越过程.我们发展了基于轨迹无需考虑非绝热耦合的从头算非绝热分子动力学模拟的方法,而且已经应用到多个态的偶氮苯光异构反应.

会议

First-principles Study on the Structural and Electrochemical Properties of Cathode Materials Na2MSiO

Na-ion batteries(NIBs)are highly-regarded alternative of Li-ion batteries(LIBs)for large-scale grid storage,due to the unlimited sodium sources.The key parameter to evaluate the performance of NIBs fo

会议

Diazo Esters as Dienophiles in Intramolecular(4+2)Cycloadditions:Computational Explorations of Mecha

The first experimental examples of Diels–Alder(DA)reactions of diazo compounds as heterodienophiles with dienes have been studied with density functional theory(DFT)using the M06-2X functional.

会议

DA13-DipolarDFTDiazo estersDieneD/I

Damp-harmonic Franck-Condon simulation for the absorption and fluorescence spectra of HP and MP in s

Damped harmonic osc illators are ut ilized to calculate Franck-Condon factors within displaced harmonic oscillator approximat ion.This is practically done by scaling unper turbed Hess ian matr ix that

会议

Damped harmonic oscillatorsFranck-Condon factors1-hydroxypyrene-2-carbaldehyde