Structural,bonding and magnetic properties of small FemVn(m+n≤6)clusters

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户:lifengno1
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
  In this paper,the structural,bonding and magnetic properties of small FemVn(m+n≤6)clusters have been investigated at the GGA/PBE level with the unconstraint symmetries.
其他文献
  The study of noncovalent interaction has a great development from the mostly widely studied hydrogen-bonding to the interactions involving halogen,chalcogen
会议
  磷键是指第ⅤA 主族的磷族原子(N,P,As)充当路易斯酸与路易斯碱之间发生的一种新型的非共价相互作用,在新材料的开发、超分子化学及药物合成等方面具有广泛的应用前景,已
  Noncovalent intermolecular interaction plays a critical role in the field of chemistry and biology [1].In recent years,interest in new t ypes of π-hole [2]
会议
  近年来,磷-磷的相互作用在晶体工程和反应机理等领域充当着重要角色,引起了人们越来越多的关注。[1]磷键具有较强的方向性,源于磷原子周围电子密度分布的各向异性。
  The diiodotetrafluoroethane I(CF2)2I and its derivatives I(MF2)nI(M = C,Si,Ge,Sn)have been widely used in the field of liquid crystal [1].In this work,the r
会议
  The application of doping platinum cluster is one of the ways to reduce CO poisoning[1-2].Considering aluminium has small atomic mass and easy to get,we try
会议
  最近,Anthony 等人通过金属钯和铂蒸汽与低浓度的碳氢卡宾作用,新合成出PdC3 和PtC3 卡宾。转动光谱和量子化学从头算表明PdC3 和PtC3 分子均为单线态直线构型。[1] 由于
  Organometallics featuring group13-group13 bonds have attracted quite a lot of attention and they are widely used as reagents,catalysts and activators of org
会议
  卤键是指存在于含卤原子(如Cl,Br,I)分子和具有孤对电子或π 电子体系分子间的一种弱相互作用,其在生命科学、材料科学和药物设计等领域都发挥着至关重要的作用。
  The effect of spin-orbit interaction on the structures and magnetism of ConRh13-n clusters have been systematically investigated by using the spin-orbit cou
会议