Ienco, Andrea and Manca, Gabriele and Peruzzini, Maurizio and Mealli, Carlo Modelling Strategies for the Covalent Functionalization of 2D Phosphorene. Dalton Transaction. (In Press)
 | There is a more recent version of this item available. |
|
Text
Manuscript_pp_metal.pdf - Accepted Version Available under License Creative Commons Attribution Share Alike. Download (1MB) | Preview |
Abstract
The paper is an excursus on potential acid-base adducts formed by an unsaturated main group or transition metal species and P atoms of phosphorene (P n ), which derives from the black phosphorus exfoliation. Various possibilities of attaining a realistic covalent functionalization of the 2D material have been examined via DFT solid state calculations. The distribution of neighbor P atoms at one side of the sheet and the reciprocal directionalities of their lone pairs must be clearly understood to foreshadow the best possible acceptor reactants. Amongst the latter, the main group BH 3 or I 2 species have been examined for their intrinsic acidity, which favors the periodic mono-hapto anchoring at P n atoms. The corresponding adducts are systematically compared with other molecular P donors from a phosphine to white phosphorus, P 4 . Significant variations emerge from the comparison of the band gaps in the adducts and the naked phosphorene with a possible electronic interpretation being offered. Then, the P n covalent functionalization has been analyzed in relation to unsaturated metal fragments, which, by carrying one, two or three vacant hybrids, may interact with a different number of adjacent P atoms. For the modelling, the concept of isolobal analogy is important for predicting the possible sets of external coligands at the metal, which may allow the anchoring at phosphorene with a variety of hapticities. Structural, electronic, spectroscopic and energy parameters underline the most relevant pros and cons of some new products at the 2D framework, which have never been experimentally characterized but appear to be reasonably stable.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | phosphorene; functionalization; DFT calculations; metal fragments; black phosphorus |
| Subjects: | 500 Scienze naturali e Matematica > 540 Chimica e scienze connesse |
| Depositing User: | Dr. Andrea Ienco |
| Date Deposited: | 18 Sep 2018 09:46 |
| Last Modified: | 18 Sep 2018 09:48 |
| URI: | http://eprints.bice.rm.cnr.it/id/eprint/18247 |
Available Versions of this Item
- Modelling Strategies for the Covalent Functionalization of 2D Phosphorene. (deposited 18 Sep 2018 09:46) [Currently Displayed]
Actions (login required)
 |
View Item |
