简介:通过基于密度泛函理论的第一性原理计算方法,对MgCu2,Mg2Ca和MgZn2的力学性能和电子结构进行计算,计算所得晶格参数与实验值和文献值相吻合。合金形成热和结合能的计算结果表明,MgCu2具有最强的合金形成能力和结构稳定性。计算了MgCu2,Mg2Ca和MgZn2的弹性常数,推导了体模量、剪切模量、弹性模量和泊松比。结果表明,MgCu2、Mg2Ca和MgZn2均为延性相,MgCu2的刚度最大,MgZn2的塑性最好。通过对结合能和弹性常数的计算,预测了MgCu2、Mg2Ca和MgZn2的熔点。通过对态密度(DOS)、Mulliken布居数、电子占据数和差分电荷密度的计算,分析了MgCu2、Mg2Ca和MgZn2的结构稳定性和力学性能机制。最后,计算和讨论了3种金属间化合物的Debye温度。
简介:文章用2-(5-甲基-1,3,4-噻二唑)-硫乙酸配体和1,2-顺(4-吡啶)乙烷配体用水热法合成了一个镍配合物{[Ni(bpe)(Hmtyaa):(H:0):]}lq(1)(Hmtyaa=2-(5-甲基-1,3,4-噻二唑)-硫乙酸;bpe=1,2-顺(4-吡啶)乙烷,用X-射线单晶衍射仪测定了配合物的单晶结构,并对它进行了元素分析、红外光谱、热重和粉末X-射线衍射表征.配合物1属于单斜晶系C2/c空间群.X-射线单晶结构分析表明配合物1中镍原子采取六配位扭曲的八面体配位模式.bpe配体采取双齿桥连模式将临近的镍原子连接成一维链状结构,在配合物1中配位水与羧基氧以及配体中的氮原子之间的氢键作用将链状结构连成三维网状结构.
简介:以2-(5-甲基-1,3,4-噻二唑)-硫乙酸为主配体、1,2-顺(4-吡啶)乙烷为辅助配体与锰离子用水热法合成了一个锰配合物{[Mn(bpe)(mtyaa)2(H2O)2]}n(mtyaa=2-(5-甲基-1,3,4-噻二唑)-硫乙酸;bpe=1,2-顺(4-吡啶)乙烷.我们用X-射线单晶衍射仪测定了配合物的单晶结构,并对它进行了元素分析、红外光谱、热重和粉末X-射线衍射表征.配合物属于单斜晶系C2/c空间群,a=1.9196(6)nm,b=1.2122(4)nm,c=1.4920(4)nm,β=124.551(4),V=2.8594(15)nm3,Z=4.配合物中每个锰离子与mtyaa的两个氧原子、两个水分子和两个来自于bpe的氮原子配位,形成扭曲的八面体构型.bpe配体采取双齿桥连模式将临近的锰离子连接成一维链状结构,配位水与羧基氧以及配体中的氮原子之间的氢键作用将配合物的链状结构连成三维网状结构.
简介:it was the first time that Dickens led readers into a very sad world. The description of the criminal slums of London that little Oliver lived brought Dickens a new class of serious readers interested in social reform. People started to think about social reasons for all of those criminal phenomena. And in this novel,he could not look back upon it without tears in his eyes. Maybe it was the main reason that why he took much more attention to common people’s lives and their feelings.3、Oliver Twist’s influence and literary valueOliver Twist was one of the most important social novels in Dickens’ early works. Also,it was the first time that many small potatoes appeared in English literature. Dickens carried the good t radiations of realism novels since 18th century of England and also developed it . He created his unique technique and formed his own style. Dickens’ works axe very important in English literary history. They established the base of critical realism and had effect upon the development of the whole European realism novels. Oliver Twist was Charles Dickens’ first authentic novel and also was the first time that he led readers into a real but terrible life of underworld. This novel was a vivid picture and Charles Dickens was an excellent realist .参考文献[1]王佐良. 英国文学史[M] . 北京