Structural and electronic features of small hybrid organic–inorganic halide perovskite clusters: a theoretical analysis
Literature Information
Giacomo Giorgi, Tomohiro Yoshihara
We herein present the results of a series of calculations performed on some representative cluster models of hybrid organic–inorganic halide perovskites, (MA)jPbkXl (l = 2j + k; MA = methylammonium, +CH3NH3; X = halide). In particular, aimed at finding possible analogies with the bulk, we focused our initial attention on neutral clusters of iodides (X = I) constituted by an increasing number of Pb atoms (k = 1, 2, 8, 12). For the single octahedron (k = 1), we similarly extended our calculations to mixed Br-/I-terminated and fully Br-terminated octahedra, finding similar miscibilities for the two dimensionally different systems (i.e., the cluster and bulk). When increasing the size of the models, we found an unequivocally evident relationship between the total dielectric dipole moment of the investigated cluster and the wavefunction spatial distribution of the frontier molecular orbitals. This result rationalizes the structural and electronic properties of such zero-dimensional systems and supports the results previously obtained via linear scaling ab initio methods for very large supercells, i.e., the localization at the nanoscale of the wavefunction of the frontier orbitals as a function of the local fluctuations of the potential, which are mainly associated with the organic cation orientation.
Recommended Journals

Coloration Technology

Advanced Engineering Materials

Nature Reviews Drug Discovery

European Journal of Organic Chemistry

Mini-Reviews in Medicinal Chemistry

Current Pharmaceutical Biotechnology

Physical Chemistry Chemical Physics

Foundations of Chemistry

Environmental Toxicology and Pharmacology

Lab on a Chip
Related Literature
Solution-processed resistive switching memory devices based on hybrid organic–inorganic materials and composites
Yingying Shan, Zhensheng Lyu, Adnan Younis, Guoliang Yuan, Junling Wang, Sean Li, Tom Wu
DOI: 10.1039/C8CP03945C
Revealing dynamically-organized receptor ion channel clusters in live cells by a correlated electric recording and super-resolution single-molecule imaging approach
Rajeev Yadav, H. Peter Lu
DOI: 10.1039/C7CP08030A
Turn-off mode fluorescent norbornadiene-based photoswitches
Behabitu Ergette Tebikachew, Fredrik Edhborg, Nina Kann, Bo Albinsson, Kasper Moth-Poulsen
DOI: 10.1039/C8CP04329A
L-edge sum rule analysis on 3d transition metal sites: from d10 to d0 and towards application to extremely dilute metallo-enzymes
Stephan Friedrich, Lei Li, Ziliang Mao, Pinghua Ge, Mahalingam Balasubramanian, Daulat S. Patil
DOI: 10.1039/C7CP06624D
High-resolution synchrotron terahertz investigation of the large-amplitude hydrogen bond librational band of (HCN)2
D. Mihrin, P. W. Jakobsen, A. Voute, R. Wugt Larsen
DOI: 10.1039/C7CP08412A
Direct comparison between subnanometer hydration structures on hydrophilic and hydrophobic surfaces via three-dimensional scanning force microscopy
Chih-Wen Yang, Keisuke Miyazawa, Ing-Shouh Hwang
DOI: 10.1039/C8CP02309C
Role of the (H2O)n (n = 1–3) cluster in the HO2 + HO → 3O2 + H2O reaction: mechanistic and kinetic studies
Tianlei Zhang, Xinguang Lan, Zhangyu Qiao, Rui Wang, Xiaohu Yu, Qiong Xu, Zhiyin Wang, Linxia Jin, ZhuQing Wang
DOI: 10.1039/C8CP00020D
Strong electron–phonon interaction retarding phonon transport in superconducting hydrogen sulfide at high pressures
Ming Hu
DOI: 10.1039/C8CP03982H
The exceptionally large height of the potential barrier at the grain boundary of a LaGaO3-based solid solution deduced from a linear diffusion model
Chih-Yuan S. Chang, Igor Lubomirsky, Sangtae Kim
DOI: 10.1039/C7CP08223A
You might also like
Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?
2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...
Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?
2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...
What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?
(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...
What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?
2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...
Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?
While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...
What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?
The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...
How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?
Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...
How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?
(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...
What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?
Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...
What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?
The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...
Source Journal
Physical Chemistry Chemical Physics

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.



![Ethyl thieno[3,2-f]quinoline-2-carboxylate structure Ethyl thieno[3,2-f]quinoline-2-carboxylate structure](https://static.chemtradehub.com/structs/299/29948-26-3-f62b.webp)
