24小时热门版块排行榜

返回列表

guolianshun

铜虫 (著名写手)

应助: 0 (幼儿园)
金币: 52.4
散金: 193
红花: 61
帖子: 1404
在线: 231.2小时
虫号: 979838
注册: 2010-03-23
性别: GG
专业: 无机材料化学

[交流] 【求助】下面au是什么意思啊已有3人参与

We considered a nearly cubic 22 × 22 × 1 supercell
(96 atoms) to model B-doped bulk anatase. The optimized bulk
lattice parameters were taken from previous PBE (a ) 3.786 Å
and c ) 9.737 Å

44 and B3LYP (a ) 3.776 Å and c ) 9.866
Å

calculations.45 Full-geometry optimization was performed
until the largest component of the ionic forces was less than 1
× 10-4 au (PBE) or 5 × 10-4 au (hybrid functionals). In order
to identify the presence of both global and local minima, we
have considered various starting points for the optimization by
manually distorting the structure and then letting the system
completely relax. The k-space sampling was restricted to the
Γ-point. The CRYSTAL densities of states (DOS) have been
obtained with a 36 k-points mesh.
For the paramagnetic defects, the hyperfine interactions of
请大家看看下划线上面谈到的这句话是讲的什么参数设置啊

[ Last edited by guolianshun on 2010-10-8 at 11:14 ]

回复此楼

» 猜你喜欢

为什么中国大学工科教授们水了那么多所谓的顶会顶刊，但还是做不出宇树机器人？已经有9人回复
版面费该交吗已经有9人回复
体制内长辈说体制内绝大部分一辈子在底层，如同你们一样大部分普通教师忙且收入低已经有13人回复
面上可以超过30页吧？已经有4人回复
“人文社科而论，许多学术研究还没有达到民国时期的水平” 已经有5人回复
什么是人一生最重要的？已经有4人回复

» 本主题相关价值贴推荐，对您同样有帮助:

JACS最新一篇关于Au/P25的文献（2012/3/27）已经有31人回复
求助各位虫友下面一段话是什么意思已经有6人回复
我的仪器的电流表，表下面写个200比五，这是什么意思啊，已经有5人回复
请帮助翻译一下下面这段是什么意思啊已经有4人回复
【整理】今天整理硬盘上的资料，偶然发现的好玩的小东西就直接发上来吧已经有105人回复
【讨论】Au制备过程中发现个问题很有意思（附上TEM粒径分布统计图）已经有24人回复

1楼 2010-10-08 11:12:18

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

cash_ms

木虫 (正式写手)

应助: 7 (幼儿园)
金币: 2842.8
散金: 74
红花: 2
帖子: 856
在线: 507.6小时
虫号: 801840
注册: 2009-07-01
专业: 碳素材料与超硬材料

★ ★
小木虫(金币+0.5):给个红包，谢谢回帖交流
cenwanglai(金币+1):谢谢回复！ 2010-10-08 12:25:06

引用回帖:

Originally posted by guolianshun at 2010-10-08 11:12:18:
We considered a nearly cubic 22 × 22 × 1 supercell
(96 atoms) to model B-doped bulk anatase. The optimized bulk
lattice parameters were taken from previous PBE (a ) 3.786 Å
and c ) ...

au也是的一个单位。是一个原子单位。
1au=1 a.u.（能量）= 1 Hartree = mee4/((4πε0)2ħ2) = 27.2114 eV