Diffraction of helium on MgO(100) surface calculated from first-principles

文献信息

发布日期 2014-07-02
DOI 10.1039/C4CP01145G
影响因子 3.676
作者

Ruth Martinez-Casado, Denis Usvyat, Giuseppe Mallia, Lorenzo Maschio, John Ellis, Martin Schütz


查看原文

摘要

In this work we simulate the diffraction peak intensities of He beams scattered on the MgO(100) surface from first principles. It turns out that diffraction peak intensities are extremely sensitive to the quality of the potential describing the He–MgO surface interaction. Achieving the required accuracy in first principles calculations is very challenging indeed. The present work describes a first principles protocol able to achieve very high accuracy for reasonable computational cost. This method is based on periodic local second-order Møller–Plesset perturbation theory where systematic corrections for basis set truncation and for high-order electronic correlation are introduced using coupled cluster calculations on finite model systems mimicking the target system. For the He–MgO system the requirements with respect to the level of theory are very high; it turns out that contributions from connected quadruple excitations are non-negligible. Here we demonstrate that using this protocol, it is possible to reach the accuracy in the He–MgO potential that is required to predict the observed He diffraction peak intensities.

相关文献

High-nuclearity homometallic iron and nickel clusters: Fe22 and Ni24 complexes from the use of N-methyldiethanolamine

Dolos Foguet-Albiol, Khalil A. Abboud, George Christou

2005-08-03 Communication

DOI: 10.1039/B507748F

Evidence of carbon–carbon bond formation on GaAs(100) via Fischer–Tropsch methyleneinsertion reaction mechanism

Neil T. Kemp, Nagindar K. Singh

2005-08-02 Communication

DOI: 10.1039/B506195D

Surfactant-free hydrothermal synthesis of lithium aluminate microbricks and nanorods from aluminium oxide nanoparticles

Upendra. A. Joshi, Soo Hyun Chung, Jae Sung Lee

2005-08-04 Communication

DOI: 10.1039/B508168H

Analysis of key steps in the catalytic cross-coupling of alkyl electrophiles under Negishi-like conditions

Gavin D. Jones, Chris McFarland, Thomas J. Anderson, David A. Vicic

2005-07-22 Communication

DOI: 10.1039/B504996B

Photostability of a highly luminescent europium β-diketonate complex in imidazolium ionic liquids

Peter Nockemann, Eva Beurer, Kris Driesen, Rik Van Deun, Kristof Van Hecke, Luc Van Meervelt, Koen Binnemans

2005-08-03 Communication

DOI: 10.1039/B506915G

Simple and quick chemical aminoacylation of tRNA in cationic micellar solution under ultrasonic agitation

Naoto Hashimoto, Keiko Ninomiya, Takamasa Endo, Masahiko Sisido

2005-08-09 Communication

DOI: 10.1039/B508194G

MCuB7O12·nH2O (M = Na, K ): A new copper borate with 14-ring channels

Tao Yang, Guobao Li, Liping You, Jing Ju, Fuhui Liao, Jianhua Lin

2005-07-26 Communication

DOI: 10.1039/B506901G

μ-η3:η4-Lithiocene and η3:η3-zincocene incorporating 1,2-diaza-3,5-diborolyl, a cyclopentadienyl analog

Hanh. V. Ly, Taryn. D. Forster, Darren Maley, Masood Parvez, Roland Roesler

2005-08-09 Communication

DOI: 10.1039/B508152A

Total synthesis of buergerinin F via effective construction of the asymmetric quaternary carbons using an enantioselective aldol reaction

Isamu Shiina, Yo-ichi Kawakita, Ryoutarou Ibuka, Kazutoshi Yokoyama, Yu-suke Yamai

2005-07-14 Communication

DOI: 10.1039/B507401K

Preparation of biohybrid amphiphiles via the copper catalysed Huisgen [3 + 2] dipolar cycloaddition reaction

A. J. (Ton) Dirks, Sander S. van Berkel, Nikos S. Hatzakis, Joost A. Opsteen, Floris L. van Delft, Jeroen J. L. M. Cornelissen, Alan E. Rowan, Jan C. M. van Hest, Floris P. J. T. Rutjes, Roeland J. M. Nolte

2005-08-02 Communication

DOI: 10.1039/B508428H

您可能还喜欢

化合物问答

4-[[6-(3-苯基苯基)-7H-嘌呤-2-基]氨基]苯磺酰胺(CAS号:2079895-42-2)适用哪些法规指南?

该化合物需遵循REACH法规以确保其安全使用和管理。同时,根据其潜在的生物降解性和毒性,也需要符合GHS分类中的相应要求。此外,若用于医药或食品相关领域,则还需...

2079895-42-24-{[6-(3-Biphenylyl)...
化合物问答

反式-度骨化醇(CAS号:74007-20-8)的物理化学性质是什么?

反式-度骨化醇是一种脂溶性维生素D3的衍生物,呈无色或白色结晶性粉末,不溶于水,溶于乙醇、丙酮、氯仿等有机溶剂。其分子式为C28H44O,分子量为404.65。...

74007-20-8trans-Doxercalcifero...
化合物问答

莲花掌苷(CAS号:59282-56-3)的市场或研究趋势如何?

莲花掌苷作为一种天然产物,近年来在抗炎、抗癌等生物活性研究方面显示出一定的潜力,因此市场需求逐渐增长。市场动态方面,随着天然产物开发的深入,预计该化合物的研究会...

59282-56-3Lindleyin
化合物问答

2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯(CAS号:1150271-64-9)应用于哪些行业?

2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯在医药领域有着广泛的应用,它可以用作药物合成中的中间体。此外,它还可以用于有机合成,特别是在构建复杂杂环化合...

1150271-64-92-Bromo-6-(1-pyrroli...
化合物问答

什么是methyl 2-(4-bromophenyl)-3-methylbutanoate(CAS号:1061284-70-5)?

methyl 2-(4-溴苯基)-3-甲基丁酸甲酯是一种化学物质,分子式为C12H13BrO2。它是一种有机化合物,具有一定的挥发性和易燃性。

1061284-70-52-(4-Bromo-phenyl)-3...
化合物问答

CJC1-295(CAS号:863288-34-0)的物理化学性质是什么?

CJC1-295是一种具有复杂肽链结构的化合物,其分子量约为1875 Da。该化合物在水中具有一定的溶解性,但在有机溶剂中的溶解性不佳。它是一种反应活性化合物,...

863288-34-0L-tyrosyl-D-alanyl-L...
化合物问答

三正丁基锍碘(CAS号:18146-62-8)的市场或研究趋势如何?

三正丁基锍碘作为一种重要的有机硫化合物,主要用于有机合成中作为亲电试剂。近年来,由于其在合成中的广泛应用,市场对其需求持续增长。此外,随着绿色化学的发展,对其替...

18146-62-8Tributylsulfonium io...
化合物问答

雌二醇-[13C3]同位素内标(CAS号:1261254-48-1)通常如何合成?

雌二醇-[13C3]同位素内标通常通过在雌二醇分子中引入[13C3]同位素来合成。常见的方法是通过化学标记反应,如与[13C3]标记的甲基溴化物进行亲核取代反应...

1261254-48-117beta-Estradiol-2,3...
化合物问答

N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺(CAS号:2611225-93-3)的物理化学性质是什么?

N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺为固体化合物,具有良好的结晶形态,分子量为340.34 g/mol。该化合物在水中的溶解度较低,但在有...

2611225-93-3N-(2-Methyl-1-naphth...
化合物问答

如何处理含有十五碳烯酸甲酯(顺-10)(C15:1)标准品(CAS号:90176-52-6)的废料?

含有十五碳烯酸甲酯(顺-10)(C15:1)标准品的废料应首先进行适当收集和储存,避免与其他化学品混合。然后,可采用焚烧或交由专业废物处理公司进行处理。处理过程...

90176-52-6(Z)-10-Pentadecenoic...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。