Surface site coordination dependent responses resolved in free clusters: applications for neutral sub-nanometer cluster studies

2015 ◽  
Vol 17 (10) ◽  
pp. 7012-7022 ◽  
Author(s):  
Lauri Hautala ◽  
Kari Jänkälä ◽  
Mikko-Heikki Mikkelä ◽  
Maxim Tchaplyguine ◽  
Marko Huttula
Keyword(s):  
Surface Structure ◽  
Electronic Properties ◽  
Alkali Halide ◽  
Photoelectron Spectra ◽  
Surface Site ◽  
Site Specific ◽  
Cluster Surface

Surface site coordination resolved photoelectron spectra of unsupported and neutral alkali halide clusters reveal site specific electronic properties and cluster surface structure.

Site‐Specific Electronic Properties of [Ag 25 (SR) 18 ] − Nanoclusters by X‐Ray Spectroscopy

Small ◽  
2021 ◽  
pp. 2005162
Author(s):  
Ziyi Chen ◽  
Andrew G. Walsh ◽  
Xiao Wei ◽  
Manzhou Zhu ◽  
Peng Zhang
Keyword(s):  
Electronic Properties ◽  
Site Specific ◽  
X Ray

Theoretical core spectroscopy of molecules interacting with ice surfaces 

2021 ◽  
Author(s):  
Richard Asamoah Opoku
Keyword(s):  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Trace Gases ◽  
Binding Energies ◽  
Photoelectron Spectra ◽  
Development Fund ◽  
Xps Spectra ◽  
The Core ◽  
Ice Surfaces

<p><strong>Céline TOUBIN</strong><strong><sup>2</sup></strong><strong> and </strong><strong>André Severo Pereira GOMES</strong><strong><sup> 3</sup></strong></p><p><sup>2,3</sup> Laboratoire de Physique des Lasers, des atomes et des Molécules, Université de Lille, Cité Scientifique, 59655 Villeneuve d’Ascq Cedex, France</p><p>E-mail : [email protected]<sup>2</sup> ; [email protected]<sup>3</sup></p><p>Ice plays an essential role as a catalyst for reactions between atmospheric trace gases. The uptake of trace gases to ice has been proposed to have a major impact on geochemical cycles, human health, and ozone depletion in the stratosphere [1]. X-ray photoelectron spectroscopy (XPS) [2], serves as a powerful technique to characterize the elemental composition of such interacting species due to its surface sensitivity. Given the existence of complex physico-chemical processes such as adsorption, desorption, and migration within ice matrix, it is important to establish a theoretical framework to determine the electronic properties of these species under different conditions such as temperature and concentration. The focus of this work is to construct an embedding methodology employing Density Functional (DFT) and Wave Function Theory (WFT) to model and interpret photoelectron spectra of adsorbed halogenated species on ice surfaces at the core level with the highest accuracy possible. </p><p>We make use of an embedding approach utilizing full quantum mechanics to divide the system into subunits that will be treated at different levels of theory [3].</p><p>The goal is to determine core electron binding energies and the associated chemical shifts for the adsorbed halogenated species such as molecular HCl and the dissociated form Cl- at the surface and within the uppermost bulk layer of the ice respectively [4]. The core energy shifts are compared to the data derived from the XPS spectra [4].</p><p>We show that the use of a fully quantum mechanical embedding method, to treat solute-solvent systems is computationally efficient, yet accurate enough to determine the electronic properties of the solute system (halide ion) as well as the long-range effects of the solvent environment (ice).</p><p>We acknowledge support by the French government through the Program “Investissement d'avenir” through the Labex CaPPA (contract ANR-11-LABX-0005-01) and I-SITE ULNE project OVERSEE (contract ANR-16-IDEX-0004), CPER CLIMIBIO (European Regional Development Fund, Hauts de France council, French Ministry of Higher Education and Research) and French national supercomputing facilities (grants DARI x2016081859 and A0050801859).</p><p> </p>

Surface structure of Se-treated GaAs(001) from angle-resolved analysis of core-level photoelectron spectra

1993 ◽  
Vol 48 (7) ◽  
pp. 4956-4959 ◽  
Author(s):  
Fumihiko Maeda ◽  
Yoshio Watanabe ◽  
Tom Scimeca ◽  
Masaharu Oshima
Keyword(s):  
Surface Structure ◽  
Core Level ◽  
Photoelectron Spectra

Cu films on a Zn-terminated ZnO(0001) surface: structure and electronic properties

1998 ◽  
Vol 406 (1-3) ◽  
pp. 235-245 ◽  
Author(s):  
J Yoshihara ◽  
J.M Campbell ◽  
C.T Campbell
Keyword(s):  
Surface Structure ◽  
Electronic Properties ◽  
Cu Films

scholarly journals Electronic properties of metal-induced gap states formed at alkali-halide/metal interfaces

2005 ◽  
Vol 71 (15) ◽  
Author(s):  
Manabu Kiguchi ◽  
Genki Yoshikawa ◽  
Susumu Ikeda ◽  
Koichiro Saiki
Keyword(s):  
Electronic Properties ◽  
Alkali Halide ◽  
Metal Interfaces ◽  
Gap States
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