• 不 限
  • 期刊论文
  • 硕博论文
  • 会议论文
  • 报 纸
  • 英文论文
  2. 您的位置
  3. 首页
  4. 会议论文
  5. Theoretical study of adsorption, electronic structure and self-assembly mechanism of p-benzoquinone

Theoretical study of adsorption, electronic structure and self-assembly mechanism of p-benzoquinone

来源 :中国物理学会2013年秋季学术会议 | 被引量 : 0次 | 上传用户：xuyanfang1968
【摘 要】
：
We have studied the atomic and electronic structures of p-benzoquinone (C6H4O2) on Si(100) surface by using density functional theory calculation within a slab model.
【作 者】
：
Xiang Huang Ren-Yu Tian Xiao-Bao Yang Yu-Jun Zhao 
【机 构】
：
Department of Physics,South China University of Technology,Guang Zhou,510640
【出 处】
：
中国物理学会2013年秋季学术会议
【发表日期】
：
2013年11期
【关键词】
：
adsorption p-benzoquinone configuration 
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
　　We have studied the atomic and electronic structures of p-benzoquinone (C6H4O2) on Si(100) surface by using density functional theory calculation within a slab model.
其他文献
Cu掺杂ZnO的电子结构、光学性质的第一性原理及实验研究
本文通过第一性原理计算了纯ZnO和Cu掺杂ZnO的能带、态密度、光学吸收谱。计算采用2×2×2的超晶胞(32个原子,Zn16O16),然后用一个Cu原子替代一个Zn原子(Zn15CuO16)。图1和图2分别是纯ZnO和Cu替代一个Zn原子后的能带结构图。
会议
DNA中的量子输运
基于DNA分子在生命科学、分子电子学中具有广泛的应用价值，对DNA分子体系导电机理的研究引起了科学界的广泛关注，成为当前生命科学和纳米科学等多个交叉领域研究的热点问题之一。
会议
DNA电荷输运分子动力学电子结构计算格林函数
Enhanced electrochemical properties of Li2MnSiO4/Carbon/Carbon nano-tubes composite for lithium ion
Li2MnSiO4 and Li2MnSiO4/Carbon/Carbon nano-tubes (Li2MnSiO4/C/CNT) nano materials have been synthesized via sol-gel reaction.The structure of as-prepared composites was characterized by X-ray diffract
会议
Lithium ion batteryLithium iron silicatesSurface modificationconductive netwo
Different Magnetic States Between LaFeAsO and LaFePO Induced by Orbitally Dependent Magnetic Instabi
正确理解铁基超导体母态磁性的起源是人们揭开铁基超导体超导机理的重要前提。我们通过第一性原理计算以及多带Hubbard模型的平均场理论计算研究了LaFeAsO和LaFePO低温下分别表现出共线反铁磁态和非磁性状态的起源。
会议
铁基超导体磁性第一性原理计算多带Hubbard模型平均场理论计算
Self-Assembly of Glycine on Cu (001):the Tales of Temperature and Polarity
We demonstrate the critical role of finite temperature effect and molecular polarity during self-assembly (SA) of glycine on Cu(001).The stable SA structure is determined by the lowest energy at room
会议
Self-assemblyGlycineCu(001) surfaceab initio method
M3AX2相材料空位形成能的研究
利用量子力学第一性原理,采用从头计算的方法,我们分别计算了Mn+1AXn 相常见的几种材料中在n=2 时M,A,X 三个元素的空位形成能,及其能带结构和态密度。
会议
Microscopic Mechanism of Stereochemically ActiveLone PairStudied from Orbital Selective External Pot
he nature of the stereochemically active lone pair has long been in debate.Here,by application of our recently developed orbital selective external potential (OSEP) method,we have studied the microsco
会议
lone pairorbital selective external potentialphase transition
Numerical studies on ultrafast photoinduced nonequilibrium process in a one-dimensional strongly cor
The time-dependent Lanczos method is employed to investigate the ultrafast nonequilibrium response of a one-dimensional strongly correlated system,i.e.,the half-filled extended Hubbard model,when it i
会议
ultrafastphotoinduced phase transitioncorrelated systems
Self-Stopping Effect of Lithium Penetration into Silicon Nanowires
Using the first-principles molecular dynamics simulations,we demonstrate that the penetration of lithium atoms into a silicon nanowire (SiNW) self-stops once a metallic amorphous Li-Si shell forms.
会议
Li-ion battery anodesilicon nanowiresdensity functional calculationmolecular
Phonons, Raman, and specific heat of strained graphene and peculiar vibrational modes of graphene na
At first part,I will present the G and 2D bands shift of strained bilayer graphene by Raman spectra.Our experimental results show that both G and 2D bands of PMMA-coated graphene were stiff and broad
会议
PhononRamanspecific heatgraphenestraintopological line defect