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金属氧化物SPC簇模型方法——嵌入簇点电量的确定
Authors
中迕博
吕鑫
+4 more
张乾二
徐昕
江原正博
王南钦
Publication date
15 February 1998
Publisher
Abstract
探讨和比较了确定金属氧化物晶体点电荷量的几种自洽条件的优劣 ,并使用abinitioHF方法对在不同点电荷量嵌入环境下MgO簇电子性质进行了研究 .计算结果表明 :点电荷量的大小会明显影响嵌入簇的电子性质 ;即使MgO被通常认为是纯的离子型氧化物 ,点电荷量取为表观化合价± 2 ,仍过高地估计了Madelung势 ,嵌入簇与点电荷之间应满足一定的自洽条件 ;使用点电荷为嵌入环境时 ,即使达到电荷自洽、偶极矩自洽或势自洽 ,簇模型计算结果仍与固体性质存在一定的偏差 ;将点电荷进行球谐展开 ,赋予其连续变化的电荷密度分布后 ,得到了一个对固体整体性质描述较好的SPC簇模型
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Last time updated on 16/06/2016