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Artikel ; Online: Nano-protrusions in intercalated graphite: understanding the structural and electronic effects through DFT.

Bouaamlat, Hussam / Seitsonen, Ari Paavo / Bussetti, Gianlorenzo / Yivlialin, Rossella / De Rosa, Stefania / Branchini, Paolo / Tortora, Luca

Physical chemistry chemical physics : PCCP

2024 Band 26, Heft 16, Seite(n) 12269–12281

Abstract: Complex phenomena characterize the intercalation of ions inside stratified crystals. Their comprehension is crucial in view of exploiting the intercalation mechanism to change the transport properties of the crystal or obtaining a fine control of crystal ...

Abstract	Complex phenomena characterize the intercalation of ions inside stratified crystals. Their comprehension is crucial in view of exploiting the intercalation mechanism to change the transport properties of the crystal or obtaining a fine control of crystal delamination. In particular, the relationship between the concentration and nature of intercalated ions and surface structural modifications of the host stratified crystal is still under debate. Here, we discuss a theoretical effort to provide a rationale for some structural changes observed on the highly oriented pyrolytic graphite (HOPG) surface after electrochemical treatment in perchloric and sulphuric acid solutions. The formation of the so-called nano-protrusions on the basal plane of intercalated graphite was previously observed with scanning tunneling microscopy (STM). In this work, we employed both STM and density functional theory (DFT) simulations to elucidate the physical and chemical mechanisms driving the emergence of these nano-protrusions. The DFT results show that, in a bilayer graphene system, the presence of a single ion can generate a nano-protrusion with 2.49 Å height and 21.27 Å width. In the deformed area, the C-C bond length is stretched by about 2.5% more than the normal graphene bond. These values are of the same dimensional scale as those reported in previous STM experimental results.
Sprache	Englisch
Erscheinungsdatum	2024-04-24
Erscheinungsland	England
Dokumenttyp	Journal Article
ZDB-ID	1476244-4
ISSN	1463-9084 ; 1463-9076
ISSN (online)	1463-9084
ISSN	1463-9076
DOI	10.1039/d3cp05706b
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE

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Artikel ; Online: Organic dyes based on selenophene for efficient dye-sensitized solar cell.

Bouaamlat, Hussam / Abram, Tayeb / Bouachrine, Mohammed / Abarkan, Mustapha

Journal of molecular modeling

2021 Band 27, Heft 11, Seite(n) 333

Abstract: The investigation of dye-sensitized solar cells (DSSCs) based on different donor groups linked with cyanoacrylic acid electron acceptor by Selenophene as π-bridged (D-π-A) was performed based on density functional theory (DFT) time-dependent DFT (TDDFT). ...

Abstract	The investigation of dye-sensitized solar cells (DSSCs) based on different donor groups linked with cyanoacrylic acid electron acceptor by Selenophene as π-bridged (D-π-A) was performed based on density functional theory (DFT) time-dependent DFT (TDDFT). Different functional were tested W97XD, PBEPBE, CAM-B3LYP, and B3PW91, and compared with experimental results of the reference D1. The theoretical results with CAM-B3LYP functional at 6-311G (d,p) basis sets were capable of predicting the absorption maximum that has been reported experimentally. Calculations were made to establish the conformational orientation of the cyanoacrylic acid group and evaluate the effect of changing donor units' on the electronic properties of the ground state. Structural and electronic properties, along with the photovoltaic properties, were investigated. The LUMO and HOMO energy levels of these dyes can positively affect the process of electron injection and dye regeneration. Light-harvesting efficiency (LHE), injection driving force (ΔG
Sprache	Englisch
Erscheinungsdatum	2021-10-29
Erscheinungsland	Germany
Dokumenttyp	Journal Article
ZDB-ID	1284729-X
ISSN	0948-5023 ; 1610-2940
ISSN (online)	0948-5023
ISSN	1610-2940
DOI	10.1007/s00894-021-04953-4
Datenquelle	MEDical Literature Analysis and Retrieval System OnLINE