| 查看: 2032 | 回复: 13 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
19830827兑换贵宾
|
[求助]
关于“密度泛函（DFT）”，帮忙翻译一段话！
|
|
|
本人不是搞理论计算的，现在写论文需要用到密度泛函（DFT）的一些知识，哪位好心的虫虫能帮忙翻译一下下面的一段话，鄙人不胜感激！可以直接回复，发站内信，也可以发送到我的邮箱：guzheng0827@163.com。本人收到来信后，一定奉上60金币，如果翻译得非常通顺流畅，再赠送20金币！十分感谢，辛苦了！ DFT Calculations To investigate the energy and structural details of water, hydrogen and 1,3- butadiene on clean Au surface, all DFT calculations were performed with the program Dmol package in Materials Studio 4.3. The electronic structures were obtained by solving the Kohn-Sham (KS) equation self-consistently in the condition of spin unrestricted while the density functional theory was used for core electrons employing the PW91 generalized gradient approximation (GGA) to the exchange-correlation energy. Double-numeric quality basis set with polarization functions (DNP) was used. These methods were widely used in the past to study adsorption processes yielding reliable results both on adsorbents and metal surfaces. Geometry optimizations were performed with the convergence criterion of 0.004 Ha/Å for the gradient and 0.005 Å for the displacement. The metal surface was modeled by a periodical array of two-layered slabs separated by 10 Å of vacuum region. A (3×4) unit cell was chosen, which means a monolayer of adsorbates with coverage of 1/12 ML. The geometrical optimization including all degrees of freedom of adsorbates and the first layer of metal were considered. In this work, the adsorption energy (Qads) of species A on Au surface (M) is calculated according to the formula Qads(A) = EA/M-EM-EA, where E is the calculated total energy. |
回复此楼» 猜你喜欢
深圳信息职业技术学院2026年教师招聘公告（最新）
已经有0人回复
-
诚邀有志之士加入江苏大学环境学院合成生物学课题组！(长期接收学硕专硕、硕博连读)
已经有16人回复
-
物理化学论文润色/翻译怎么收费?
已经有70人回复
-
研究生招生
已经有0人回复
-
一志愿南大理论与计算化学方向（070300）342分，求调剂
已经有1人回复
-
欢迎化学、化工、物理、材料、或计算机背景的考研咨询
已经有0人回复
-
山西大学资源与环境工程研究所化工分离/环境功能材料小组招收2026年博士生
已经有3人回复
-
一志愿南师大0703化学 275求调剂
已经有5人回复
-
A 区过线就可申！重庆双非公办高校 0856调剂，接受跨专业！纳米材料 / 润滑热门方向
已经有0人回复
-
欢迎调剂长江师范学院汤老师课题组的硕士研究生
已经有0人回复
-
调剂招生
已经有3人回复
11楼2012-03-29 04:15:22
crazysniper
实习版主
- 应助: 176 (高中生)
- 金币: 4551.3
- 散金: 1049
- 红花: 6
- 帖子: 1772
- 在线: 131小时
- 虫号: 860803
- 注册: 2009-09-30
- 专业: 能源化工
2楼2012-03-28 15:56:41
19830827
超级版主
- 应助: 0 (幼儿园)
- 金币: 4144.7
- 散金: 1
- 红花: 1
- 帖子: 259
- 在线: 84.9小时
- 虫号: 801463
- 注册: 2009-06-30
- 专业: 有机分子功能材料化学
3楼2012-03-28 16:37:56
19830827
专家顾问
- 应助: 0 (幼儿园)
- 金币: 4144.7
- 散金: 1
- 红花: 1
- 帖子: 259
- 在线: 84.9小时
- 虫号: 801463
- 注册: 2009-06-30
- 专业: 有机分子功能材料化学
5楼2012-03-28 17:00:53
