钛团簇的电子亲合能、结合能与团簇尺寸的关系研究(英文)  

THE RELATIONSHIP OF THE SIZE OF TITANIUM CLUSTERS WITH ELECTRON AFFINITY AND WITH BINDING ENERGY

作　　者：徐文国[1] 聂小琴[1] 杨桔材[2] 

机构地区：[1]北京理工大学理学院化学物理研究所,北京100081 [2]内蒙古工业大学能源与动力工程学院,呼和浩特010051

出　　处：《内蒙古工业大学学报（自然科学版）》2009年第2期99-105,共7页Journal of Inner Mongolia University of Technology：Natural Science Edition

摘　　要：本文研究了钛团簇的电子亲合能、结合能与团簇尺寸的变化关系.根据凝胶模型理论和Kohn-Sham方程理论,分别推导了电子亲合能与团簇尺寸和结合能与团簇尺寸关系的规律公式:EA(R)=W∞-an-1/3-bn-2/3,BE=(1-a’n-1/3-b’n-2/3+c’n-1)E0.通过此规律公式拟合的电子亲合能与团簇尺寸的关系图中,无穷远处的钛团簇的电子亲合能与钛金属的功函数(4.33 eV)非常接近;且Ti7,Ti13,Ti19和Ti55相对其他团簇结构更稳定;同时,钛的结合能与团簇尺寸的关系图也非常符合此规律公式,且小尺寸的钛团簇结合能的二阶差分存在奇偶震荡效应.The relationship of the size of titanium clusters with electron affinities （EA） and that with binding energy （BE） have been studied. In the light of the spheroidal jelling model and the Kohn- Sham Equations, new expressions of EA（R）=W∞-an^-1/3-bn^-2/3,BE=（1-a＇n^-1/3-b＇n^-2/3＋c＇n^-1）E0 are put forward. The EA value at infinity derived from the new formula is very close to the work function of titanium metal （4.33 eV）. The structures of Ti7,Ti13,Ti19 and Ti55 have been proved to be more stable than other Ti clusters. In the meantime,it is found that BE also conforms quite well to the new formula. In addition, there exists odd-even oscillation in the second order difference of binding energy △2Eb provided that the Ti clusters are of small size.

关 键 词：钛团簇 电子亲合能 结合能 体相 

分 类 号：O552[理学—热学与物质分子运动论]