Theoretical Investigation of an Ultrastable 1D-Infinite Monatomic Mixed Valence Gold Wire with Excel

来源 :2016年理论与高性能计算化学国际会议(International Conference on Theoretical | 被引量 : 0次 | 上传用户:cannyjie
下载到本地 , 更方便阅读
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
  Gold nanowires have attracted considerable attention owing to their potential applications in meso-scopic research and nano-devices.However,monatomic Au long chains are naturally metastable,making it difficult to use them directly in these applications.Herein,a unique 1D-infinite monatomic gold wire(1D-IMGW)was designed,and its electronic and optical properties were characterized by density functional theory(DFT)calculations.
其他文献
  Structures,stability of Al5X(X = P,As,Sb,Bi,V,Nb and Ta)clusters with 20 valence electrons configuration and their reactivity properties towards adsorbing H
  Master equation is a successful model to describe the conventional heating reaction,it is expanded to capture the "microwave effect" in this work.The work e
会议
  Carbon-doped boron-nitride nano-ribbons have good second-order nonlinear optical properties because of their polar nature[1],ACS Photonics].In the present w
  Potassium chloride(KCl)and Calcium oxide(CaO)are the important absorbents as well as catalytic materials,which have been widely applied into gaseous mercury
  We have employed an on-the-fly surface-hopping dynamics at the semi-empirical OM2/MRCI level to simulate photoisomerization of a symmetric(achiral)light-dri
  Graphdiyne(GD)is a kind of new carbon-based material that exhibits particularly fascinating physical and chemical properties.[1] By using density functional
  The Photocatalytic H2 production from H2O over TiO2 has attracted tremendous attention in recent years,the H2 production over TiO2 surface has not been succ
  Two kinds of sensitizers were designed by modifying the auxiliary acceptors for the potential use in dye-sensitized solar cells(DSSCs).For the porphyrins,tw
  Influence of AlN(0001)surface reconstructions on wettability of Al/AlN interface was theoretically studied by first-principle calculation.Two(22)surface rec
会议
  The complicated mechanism of organic reactions makes the scientific research interesting and challenging.Meanwhile,it also results in many side reactions,wh
会议