Adsorption of metal adatoms on single-layer phosphorene
Literature Information
Oleksandr I. Malyi, Ping Wu
Single- or few-layer phosphorene is a novel two-dimensional direct-bandgap nanomaterial. Based on first-principles calculations, we present a systematic study on the binding energy, geometry, magnetic moment and electronic structure of 20 different adatoms adsorbed on phosphorene. The adatoms cover a wide range of valences, including s and p valence metals, 3d transition metals, noble metals, semiconductors, hydrogen and oxygen. We find that adsorbed adatoms produce a rich diversity of structural, electronic and magnetic properties. Our work demonstrates that phosphorene forms strong bonds with all studied adatoms while still preserving its structural integrity. The adsorption energies of adatoms on phosphorene are more than twice higher than on graphene, while the largest distortions of phosphorene are only ∼0.1–0.2 Å. The charge carrier type in phosphorene can be widely tuned by adatom adsorption. The unique combination of high reactivity with good structural stability is very promising for potential applications of phosphorene.
Related Literature
Excited states in large molecular systems through polarizable embedding
Nanna Holmgaard List, Jógvan Magnus Haugaard Olsen, Jacob Kongsted
DOI: 10.1039/C6CP03834D
The unique Raman fingerprint of boron nitride substitution patterns in graphene
Marco Lorenz, Daniele Pullini, Mauro Sgroi
DOI: 10.1039/C6CP02101H
Correlation of three-liquid-phase equilibria involving ionic liquids
I. Rodríguez-Escontrela, A. Arce, A. Soto, A. Marcilla, M. M. Olaya, J. A. Reyes-Labarta
DOI: 10.1039/C6CP03467E
Spontaneously electrical solids in a new light
Jérôme Lasne, Alexander Rosu-Finsen, Andrew Cassidy, Martin R. S. McCoustra, David Field
DOI: 10.1039/C5CP03174E
Graphene quantum dots to enhance the photocatalytic hydrogen evolution efficiency of anatase TiO2 with exposed {001} facet
Shan Yu, Yun-Qian Zhong, Bao-Quan Yu, Shi-Yi Cai, Li-Zhu Wu
DOI: 10.1039/C6CP02561G
Evaluation of the energy barrier for failure of Au atomic contact based on temperature dependent current–voltage characteristics
Akira Aiba, Satoshi Kaneko, Shintaro Fujii, Tomoaki Nishino, Manabu Kiguchi
DOI: 10.1039/C6CP03437C
How far can a single hydrogen bond tune the spectral properties of the GFP chromophore?
Hjalte V. Kiefer, Elie Lattouf, Natascha W. Persen, Lars H. Andersen
DOI: 10.1039/C5CP02764K
The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding
Rabindranath Lo, Jindřich Fanfrlík, Martin Lepšík
DOI: 10.1039/C5CP03617H
Correction: Kinetics and mechanism of the reaction of perfluoro propyl vinyl ether (PPVE, C3F7OCHCH2) with OH: assessment of its fate in the atmosphere
D. Amedro, L. Vereecken, J. N. Crowley
DOI: 10.1039/C5CP90133B
You might also like
What is Ethyl 3-cyclohexylpropanoate (CAS: 10094-36-7)?
Ethyl 3-cyclohexylpropanoate is a clear, colorless to light yellow liquid with a...
How should waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl)nicotinic acid (CAS: 34783-31-8) be handled?
Waste containing 2-(Hydroxymethyl)-5-(methoxycarbonyl)-6-methyl-4-(2-nitrophenyl...
How should waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) be handled?
Waste containing 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine (CAS: 858-46-8) sho...
What precautions should be taken when handling Chloroac-nle-oh (CAS: 56787-36-1)?
When handling Chloroac-nle-oh (CAS: 56787-36-1), it is essential to wear appropr...
What industries use Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 752244-05-6)?
Ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxylate is primarily used in the...
Are there alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis?
Alternatives to alpha-(2-Bromophenyl)benzylamine (CAS: 55095-15-3) in synthesis ...
How should waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) be handled?
Waste containing 2-Chloro-5-methoxypyridine (CAS: 139585-48-1) should be managed...
What industries use 1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9)?
1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrole (CAS: 5044-27-9) is used in various ...
Are there alternatives to 3-Bromo-5-(N-Boc)aminomethylisoxazole (CAS: 903131-45-3) in synthesis?
There are alternative reagents and compounds that can be used in the synthesis o...
What is Tungsten(IV) oxide (CAS: 12036-22-5)?
Tungsten(IV) oxide, also known as tungsten dioxide, is a chemical compound with ...
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',6'-bis(propan-2-yloxy)-[1,1'-biphenyl]-3-yl]dicyclohexylphosphane structure [2',6'-bis(propan-2-yloxy)-[1,1'-biphenyl]-3-yl]dicyclohexylphosphane structure](https://static.chemtradehub.com/structs/787/787618-22-8-dda2.webp)