First principles modeling of Mo6S9 nanowires via condensation of Mo4S6 clusters and the effect of iodine doping on structural and electronic properties
Literature Information
Iflah Laraib
By employing first principles DFT calculations, we propose a new stable model for Mo6S9 nanowires (NWs) obtained by condensing tetrahedral Mo4S6 clusters rather than octahedral Mo6S8 clusters, which are known as magic clusters in the Mo–S polyhedral cluster family. The pristine NW is found to be metallic and its local structure and physical properties can be tuned by doping of iodine atoms. This doping increases the number of Mo–Mo bonds in the NW, thus, Mo4 tetrahedra are initially fused to the Mo6 octahedron, and then, to the Mo8 dodecahedron. Further, a close correlation among the Mo–Mo bonding in the local structure, mechanical and electronic properties, is observed from our study. Finally, the stability of the pristine and iodine doped Mo8S12−xIx NW structures obtained from condensation of Mo4 tetrahedra are found to be quite comparable with that of already reported Mo6S9−xIx NWs with Mo6 octahedra as building blocks.
Related Literature
Surface reaction and transport in mixed conductors with electrochemically-active surfaces: a 2-D numerical study of ceria
Francesco Ciucci, William C. Chueh, David G. Goodwin, Sossina M. Haile
DOI: 10.1039/C0CP01219J
Extra-framework aluminium species in hydrated faujasitezeolite as investigated by two-dimensional solid-state NMR spectroscopy and theoretical calculations
Shenhui Li, Anmin Zheng, Yongchao Su, Hanjun Fang, Wanling Shen, Zhiwu Yu, Lei Chen, Feng Deng
DOI: 10.1039/B915401A
Photoelectron spectroscopy of homogeneous nucleic acid base dimer anions
Yeon Jae Ko, Haopeng Wang, Rui Cao, Dunja Radisic, Soren N. Eustis, Sarah T. Stokes, Svetlana Lyapustina, Shan Xi Tian, Kit H. Bowen
DOI: 10.1039/B924950H
The mystery of gold's chemical activity: local bonding, morphology and reactivity of atomic oxygen
Thomas A. Baker, Xiaoying Liu
DOI: 10.1039/C0CP01514H
Six conformers of neutral aspartic acid identified in the gas phase
M. Eugenia Sanz, Juan C. López, José L. Alonso
DOI: 10.1039/B926520A
A method to tune the ionic current rectification of track-etched nanopores by using surfactant
Lin Wang, Yu Yan, Yanbo Xie, Long Chen
DOI: 10.1039/C0CP00587H
You might also like
What is 1-(2,4,6-Trifluorophenyl)ethanol (CAS: 1250113-83-7)?
1-(2,4,6-Trifluorophenyl)ethanol is an organic compound with the CAS number 1250...
Is 1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) safe?
1-(2,4-Dimethoxybenzyl)-4-(hydroxymethyl)-2-pyrrolidinone (CAS: 919111-34-5) is ...
What are the physical and chemical properties of (7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one (CAS: 51419-51-3)?
(7S,15R)-6β,15-Diacetoxy-7α,20-epoxy-7-hydroxykaura-2,16-dien-1-one is a crystal...
What regulatory guidelines apply to rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3618-04-0)?
The compound rac-ethyl (1r,4r)-4-hydroxycyclohexane-1-carboxylate, trans (CAS: 3...
What is the market or research trend for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3)?
The market for 2-(2,4-Difluorophenoxy)-3-nitropyridine (CAS: 175135-62-3) is cur...
What are the main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9)?
The main uses of 6-Diazo-5-oxo-L-norleucine (CAS: 157-03-9) include research in ...
What precautions should be taken when handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5)?
When handling 2-Aminoethyl-mono-amide-DOTA-tris(tBu ester) (CAS: 173308-19-5), i...
How is 5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) typically synthesized?
5-Methylimidazo[1,2-a]pyridine-3-carbaldehyde (CAS: 178488-37-4) can be synthesi...
Are there alternatives to 2,4,6-Trihydroxyisophthalaldehyde (CAS: 4396-13-8) in synthesis?
There are alternative reagents that can be used in the synthesis of 2,4,6-Trihyd...
What is (2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid (CAS: 179461-52-0)?
(2Z)-3-(5-Fluoro-1H-indol-3-yl)-2-sulfanylacrylic acid is a chemical compound wi...
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.










![[2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure [2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure](https://static.chemtradehub.com/structs/870/870777-20-1-24ac.webp)



