C. Mapelli's research while affiliated with Politecnico di Milano and other places
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Publications (4)
A common valence force field for polycyclic aromatic hydrocarbons (PAHs) and graphite has been used in order to explain their Raman spectra from a unified viewpoint. On this basis the correlation observed between experimental spectra has been explained and rationalized. Quantum chemical density functional theory calculations of Raman intensities of...
A simple method is presented which allows us to compute in-plane cyclic redundancies. The case of a planar six-membered ring (such as the benzene molecule) is solved in detail, thus giving expressions of redundancies that may be used for any condensed aromatic hydrocarbon and for graphite. A short example of the application to graphite is shown.
A valence force field based on Hückel's theory has been developed, which allows us to establish a close correlation between phonons of graphite and the normal modes of small polycyclic aromatic hydrocarbons (such as coronene and hexabenzocoronene). The results show that in these systems two kinds of motions dominate the Raman spectrum: the Я mode a...
An empirical valence force-field has been obtained for an ideal two-dimensional crystal of graphite. This force field is the generalization to the infinite case of the force field developed by Ohno (in K. Ohno, J. Chem. Phys. 95 (1991) 5524; K. Ohno, J. Mol. Spectrosc. 72 (1978) 238) for simple Polycyclic Aromatic Hydrocarbons (PAH). Based on class...
Citations
... The molecular nature of sp 2 aCs underlies the position of scholars of the second group [135][136][137][138][139][140][141]. Information presented in previous sections of this article convincingly proves the issue, which makes all the crystal-based theoretical approach practically not applicable. ...
Reference: A Neoteric View of sp2 Amorphous Carbon
![[object Object]](https://i1.rgstatic.net/ii/profile.image/742543637626883-1554047607597_Q64/Giuseppe-Zerbi.jpg)
... The analysis presented here is limited to CC stretching internal coordinates: indeed, in 2D-GDY, CC stretching modes dominate the vibrational spectra above 1000 cm −1 , giving rise to the strongest Raman and IR transitions. Crystal redundancies and several local redundancies (i.e., ring redundancies) [41,42] involve both bending and stretching coordinates, thus intrinsically determining a coupling among bending and stretching displacements. However, we can obtain a sound description of the most relevant normal modes, limiting the analysis to their stretching component. ...
... The molecular nature of sp 2 aCs underlies the position of scholars of the second group [135][136][137][138][139][140][141]. Information presented in previous sections of this article convincingly proves the issue, which makes all the crystal-based theoretical approach practically not applicable. ...
Reference: A Neoteric View of sp2 Amorphous Carbon
![[object Object]](https://i1.rgstatic.net/ii/profile.image/272297936289825-1441932295734_Q64/Fabrizia-Negri.jpg)
... The molecular nature of sp 2 aCs underlies the position of scholars of the second group [135][136][137][138][139][140][141]. Information presented in previous sections of this article convincingly proves the issue, which makes all the crystal-based theoretical approach practically not applicable. ...
Reference: A Neoteric View of sp2 Amorphous Carbon
