Probing the surface structure via the adsorbed hydrogen atoms - The case of Cu(410)

被引：2

作者：

Gueriba, Jessiel Siaron ^{[1
,2
]}

Dino, Wilson Agerico ^{[1
,3
]}

Mizuno, Seigi ^{[4
]}

Okada, Michio ^{[5
,6
]}

机构：

[1] Osaka Univ, Dept Appl Phys, Suita, Osaka 5650871, Japan

[2] De La Salle Univ, Dept Phys, 2401 Taft Ave, Manila 0922, Philippines

[3] Osaka Univ, Ctr Atom & Mol Technol, Suita, Osaka 5650871, Japan

[4] Kyushu Univ, Dept Mol & Mat Sci, Kasuga, Fukuoka 8168580, Japan

[5] Osaka Univ, Dept Chem, Toyonaka, Osaka 5600043, Japan

[6] Osaka Univ, Inst Radiat Sci, Toyonaka, Osaka 5600043, Japan

来源：

APPLIED SURFACE SCIENCE | 2020年 / 528卷

关键词：

Density functional theory; Hydrogen; Surface relaxation; Adsorbate; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; DEPRESSION;

D O I：

10.1016/j.apsusc.2020.146433

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We show how we could determine (or at least qualitatively deduce) the displacements of surface atoms with respect to an arbitrarily chosen reference, from the trends in the vibrational frequencies of adsorbed hydrogen atoms. The discernible displacements could be as small as 0.1 A. As a test structure, we consider the case of Cu (4 1 0), which has remained contentious, until recently. Any slight (ca. 0.1 angstrom) displacement of Cu(4 1 0) surface atoms with respect to an arbitrarily chosen reference structure manifests as either a broadening or narrowing of the corresponding H-Cu(4 1 0) potential energy curve. This suggests the possibility of carrying out adsorbate mediated surface analysis, with hydrogen as the (chosen) adsorbate, in this case.

引用

页数：6

共 33 条

[1] Quantitative Multilayer Cu(410) Structure and Relaxation Determined by QLEED [J].

Ahmed, Rezwan ;

Makino, Takamasa ;

Siaron Gueriba, Jessiel ;

Mizuno, Seigi ;

Dino, Wilson Agerico ;

Okada, Michio .

SCIENTIFIC REPORTS, 2019, 9 (1)

[2] Site-dependent vibrationally assisted sticking effect on H2-Si(001)2 x 2 surface interactions [J].

Arboleda, NB ;

Kasai, H ;

Diño, WA ;

Nakanishi, H .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS, 2005, 44 (02) :797-801

[3] Reducing dynamical electron scattering reveals hydrogen atoms [J].

Clabbers, Max T. B. ;

Gruene, Tim ;

van Genderen, Eric ;

Abrahams, Jan Pieter .

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2019, 75 :82-93

[4] Trend for the multilayer relaxation sequence of stepped Cu surfaces -: art. no. 245432 [J].

Da Silva, JLF ;

Schroeder, K ;

Blügel, S .

PHYSICAL REVIEW B, 2004, 70 (24) :1-9

[5] Resolving hydrogen atoms at metal-metal hydride interfaces [J].

de Graaf, Sytze ;

Momand, Jamo ;

Mitterbauer, Christoph ;

Lazar, Sorin ;

Kooi, Bart J. .

SCIENCE ADVANCES, 2020, 6 (05)

[6] Can we probe local surface reactivity with hydrogen molecules? [J].

Diño, WA .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (17) :4379-4384

[7] Atomic relaxations and thermodynamics on Cu(410) [J].

Durukanoglu, S ;

Rahman, TS .

SURFACE SCIENCE, 1998, 409 (03) :395-402

[8] A general method for controlling and resolving rotational orientation of molecules in molecule-surface collisions [J].

Godsi, Oded ;

Corem, Gefen ;

Alkoby, Yosef ;

Cantin, Joshua T. ;

Krems, Roman V. ;

Somers, Mark F. ;

Meyer, Jorg ;

Kroes, Geert-Jan ;

Maniv, Tsofar ;

Alexandrowicz, Gil .

NATURE COMMUNICATIONS, 2017, 8

[9] LEED MEASUREMENTS OF A POSSIBLE STEP ATOM DEPRESSION AT THE CU(410) SURFACE [J].

HENZLER, M ;

SULIGA, E .

APPLIED SURFACE SCIENCE, 1986, 25 (1-2) :179-182

[10] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

← 1 2 3 4 →