Sansone, Giuseppe and Maschio, Lorenzo and Usvyat, Denis and Schuetz, Martin and Karttunen, Antti (2016) Toward an Accurate Estimate of the Exfoliation Energy of Black Phosphorus: A Periodic Quantum Chemical Approach. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7 (1). pp. 131-136. ISSN 1948-7185,
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The black phosphorus (black-P) crystal is formed of covalently bound layers of phosphorene stacked together by weak van der Waals interactions. An experimental measurement of the exfoliation energy of black-P is not available presently, making theoretical studies the most important source of information for the optimization of phosphorene production. Here, we provide an accurate estimate of the exfoliation energy of black-P on the basis of multilevel quantum chemical calculations, which include the periodic local Moller-Plesset perturbation theory of second order, augmented by higher-order corrections, which are evaluated with finite clusters mimicking the crystal. Very similar results are also obtained by density functional theory with the D3-version of Grirnme's empirical dispersion correction. Our estimate of the exfoliation energy for black-P of -151 meV/atom is substantially larger than that of graphite, suggesting the need for different strategies to generate isolated layers for these two systems.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PLESSET PERTURBATION-THEORY; BASIS-SETS; ELECTRON CORRELATION; COHESIVE ENERGY; GRAPHITE; ADSORPTION; VALENCE; PROGRAM; CRYSCOR; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 15 Mar 2019 08:35 |
| Last Modified: | 15 Mar 2019 08:35 |
| URI: | https://pred.uni-regensburg.de/id/eprint/2552 |
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