Evolutionary structure prediction and electronic properties of indium oxide nanoclusters
Literature Information
Aron Walsh, Scott M. Woodley
Indium sesquioxide is widely used as a transparent conducting oxide in modern optoelectronic devices; the rising cost of indium has generated interest in the nanoscale properties of In2O3, and questions arise as to the nature of its physicochemical properties below the bulk regime. We report the stable and metastable stoichiometric clusters of (In2O3)n, where n = 1–10, as predicted from an evolutionary search within the classical interatomic potential and quantum density functional energy landscapes. In contrast to the paradigm set by ZnO, which favours high symmetry bubble-like structures, the In2O3 nanoclusters are found to tend towards dense, low symmetry structures approaching the bulk system at remarkably small molecular masses. Electronic characterisation is performed at the hybrid density functional and many-body GW levels to obtain accurate predictions of the spectroscopic properties, with mean values of the ionisation potentials and electron affinities calculated as 7.7 and 1.7 eV, respectively.
Recommended Journals
Related Literature
Gold catalysed regio- and chemoselective azo coupling of 1,2- and 1,4-diazoquinones with 1H-indoles
Jianwen Jin, Andrés Felipe León Rojas, Yichao Zhao, Bingwei Zhong
DOI: 10.1039/D3QO01676E
Autocatalytic photoinduced oxidative dehydrogenation of pyrido[2,3-d]pyrimidin-7(8H)-ones: synthesis of C5–C6 unsaturated systems with concomitant formation of a long-lived radical
Claudi de Rocafiguera, Vega Lloveras, José Vidal-Gancedo, Jordi Teixidó, Roger Estrada-Tejedor, José I. Borrell, Raimon Puig de la Bellacasa
DOI: 10.1039/D3QO01358H
Divergent reactivity of acrylamides and β-chloroenones under base-controlled palladium catalysis: construction of spirooxindoles and furan-containing 3,3-disubstituted oxindoles
Jingli Zhang, Weipeng Xu, Du Wang, Ye Yuan, Yongqi Bai, Minyan Wang, Taolei Sun
DOI: 10.1039/D3QO01776A
Copper-catalyzed crosscoupling of vinyl nitrenes and CF3-carbenes to synthesize CF3-2-azadienes
Yongjuan Jiao, Tao Wu, Xinyu Zhang
DOI: 10.1039/D3QO01537H
Annulation of benzaldehydes with norbornenes toward indanones assisted by monodentate transient directing groups via double C–H activation
Jinyuan Wang, Yunzhi Liu, Nan Han, Yuan Gao, Jun Luo
DOI: 10.1039/D3QO01790G
Asymmetric permanganate dihydroxylation of enoates: substrate scope, mechanistic insights and application in bicalutamide synthesis
Peilong Gu, Shuangshuang Wang, Xiangxiang Wen, Jinxin Tian, Chao Wang, Lili Zong, Choon-Hong Tan
DOI: 10.1039/D3QO01729J
Olefination of aldehydes with alpha-halo redox-active esters
Zhengqiang Liu, Wenbo H. Liu
DOI: 10.1039/D3QO01805A
Solvent- and catalyst-dependent palladium-catalyzed switchable chemodivergent cascade cyclizations of trimethylenemethanes with ortho-formyl cinnamates
Shuyuan Liang, Liangjian Tang, Ying Chen, Xueqiu Huang, Xueqin Wei
DOI: 10.1039/D3QO01525D
Revision of the full stereochemistry of telomycin
Sandra Resa, Marta González, Fernando Reyes, Ignacio Pérez-Victoria
DOI: 10.1039/D3QO01411H
You might also like
What precautions should be taken when handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-57-1)?
When handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-5...
What are the physical and chemical properties of 5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9)?
5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9) is a crystalline solid ...
How should (2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) be stored?
(2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) should be stored in a c...
What regulatory guidelines apply to Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 362707-24-2)?
Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 3627...
What are the main uses of 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride (CAS: 1174834-52-6)?
1,4-Dimethyl-1H-pyrazole-5-sulfonyl chloride is primarily used as an intermediat...
Is Dinaphtho[1,2-b:2',1'-d]furan (CAS: 239-69-0) safe?
Dinaphtho[1,2-b:2',1'-d]furan is generally safe when handled with appropriate pe...
What is the market or research trend for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3)?
The market for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3) i...
What are the physical and chemical properties of 2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1)?
2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1) is a colorless or light yello...
How is 2-Methylchrysene (CAS: 3351-32-4) typically synthesized?
2-Methylchrysene (CAS: 3351-32-4) is typically synthesized via the reaction of c...
Is N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) safe?
N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) is generally considered saf...
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.










![L-Lysine,N6-[2-[[(1,1-dimethylethoxy)carbonyl]amino]benzoyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- structure L-Lysine,N6-[2-[[(1,1-dimethylethoxy)carbonyl]amino]benzoyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]- structure](https://static.chemtradehub.com/structs/159/159322-59-5-c046.webp)

![3-(benzotriazol-1-yl)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide structure 3-(benzotriazol-1-yl)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide structure](https://static.chemtradehub.com/structs/559/5595-78-8-0a32.webp)
![methyl 6-amino-1H-pyrrolo[2,3-b]pyridine-4-carboxylate structure methyl 6-amino-1H-pyrrolo[2,3-b]pyridine-4-carboxylate structure](https://static.chemtradehub.com/structs/119/1190315-60-6-9d9a.webp)
