A question about constructing an Al cluster. - 未名空间MITBBS历史存档

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A question about constructing an Al cluster.

A question about constructing an Al cluster.# Chemistry - 化学

j*t2012-03-19 07:03

1 楼

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S*u2012-03-19 07:03

2 楼

今年没有保险的话要交收入1%的罚款，如果有一部分海外收入是免税的话，1%怎默算的
？海外收入会包括进去吗？

r*d2012-03-19 07:03

3 楼

I want to cut an Al cluster from an optimized Al(111) slab and put it into
solution to check the solvation effect. The Al(111) cluster I want consist
of 3 unit cells (3x3). But now I have a question. My boss asked me to
passivate all the boundary Al atoms using hydrogen except for the first
layer. But due to the close packing of Al, one Al will have 12 nearest
neighbors in the periodic model. Does this mean I need to put enough H to Al
until this Al has 12 neighbors?

f*n2012-03-19 07:03

4 楼

看8965表。resident是要报全球收入的。

r*d2012-03-19 07:03

5 楼

我现在就是很困惑对于金属来说电子都是delocalized 不可能有covalent bond 所以
我总觉得用H去passivate没有意义但是如果真使用H去passivate, 也不会对结构优化
结果造成影响。
所以我每个Al都保证有12个相邻原子（Al不够就用H去补）。
可是我用高斯优化总是出关于internal coordinate的错

j*m2012-03-19 07:03

6 楼

there is metal hydrogen bond, hydride is very active in water, so I think
the idea is somehow wired. For metal cluster, I think water would be a
better choice, for oxides, maybe hydrogen.

【在 r*****d 的大作中提到】

: 我现在就是很困惑对于金属来说电子都是delocalized 不可能有covalent bond 所以
: 我总觉得用H去passivate没有意义但是如果真使用H去passivate, 也不会对结构优化
: 结果造成影响。
: 所以我每个Al都保证有12个相邻原子（Al不够就用H去补）。
: 可是我用高斯优化总是出关于internal coordinate的错

r*d2012-03-19 07:03

7 楼

谢谢回复，但是我想把这个cluster放到有机溶剂里，比如THF。这种情况下，是不是放
水更好，还是H就行。

j*m2012-03-19 07:03

8 楼

if you are going to use field, H is a good idea, but my guess is
coordination number is 1 or 1/2, anyway should be much less than 12

【在 r*****d 的大作中提到】

: 谢谢回复，但是我想把这个cluster放到有机溶剂里，比如THF。这种情况下，是不是放
: 水更好，还是H就行。