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      Electronic Structure of Pentagonal Carbon Nanocones: An ab Initio Study

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          Abstract

          In this work, we investigate the electronic structure of a particular class of carbon nanocones having a pentagonal tip and C 5 v symmetry. The ground-state nature of the wave function for these structures can be predicted by the recently proposed generalized Hückel rule that extends the original Hückel rule for annulenes to this class of carbon nanocones. In particular, the structures here considered can be classified as closed-shell or anionic/cationic closed-shells, depending on the geometric characteristics of the cone. The goal of this work is to assess the relationship between the electronic configuration of these carbon nanocones and their ability to gain or lose an electron as well as their adsorption capability. For this, the geometry of these structures in the neutral or ionic forms, as well as systems containing either one lithium or fluorine atom, was optimized at the DFT/B3LYP level. It was found that the electron affinity, ionization potential, and the Li or F adsorption energy present an intimate connection to the ground-state wave function character predicted by the generalized Hückel rule. In fact, a peculiar oscillatory energy behavior was discovered, in which the electron affinity, ionization energy, and adsorption energies oscillate with an increase in the nanocone size. The reasoning behind this is that if the anion is closed-shell, then the neutral nanocone will turn out to be a good electron acceptor, increasing the electron affinity and lithium adsorption energy. On the other hand, in the case of a closed-shell cation, this means that the neutral nanocone will easily lose an electron, leading to a smaller ionization potential and higher fluorine adsorption energy.

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          Electric Field Effect in Atomically Thin Carbon Films

          We describe monocrystalline graphitic films, which are a few atoms thick but are nonetheless stable under ambient conditions, metallic, and of remarkably high quality. The films are found to be a two-dimensional semimetal with a tiny overlap between valence and conductance bands, and they exhibit a strong ambipolar electric field effect such that electrons and holes in concentrations up to 10 13 per square centimeter and with room-temperature mobilities of ∼10,000 square centimeters per volt-second can be induced by applying gate voltage.
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            Helical microtubules of graphitic carbon

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              Chemistry with ADF

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                Author and article information

                Journal
                J Phys Chem A
                J Phys Chem A
                jx
                jpcafh
                The Journal of Physical Chemistry. a
                American Chemical Society
                1089-5639
                1520-5215
                08 November 2023
                23 November 2023
                : 127
                : 46
                : 9723-9732
                Affiliations
                []Dipartimento di Scienze Chimiche e Farmaceutiche, University of Trieste , Via Giorgieri 1, 34127 Trieste, Italy
                []Laboratoire de Chimie et Physique Quantiques - FeRMI, Université de Toulouse 3 (Paul Sabatier) et CNRS , 118, Route de Narbonne, F-31062 Toulouse, Cedex, France
                Author notes
                Author information
                https://orcid.org/0000-0002-5722-2355
                https://orcid.org/0000-0002-7373-0966
                https://orcid.org/0000-0003-3700-7903
                Article
                10.1021/acs.jpca.3c05062
                10683015
                37939011
                d6b562e7-5a4f-48e1-b2c9-2a4f6579d0f8
                © 2023 The Authors. Published by American Chemical Society

                Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained ( https://creativecommons.org/licenses/by/4.0/).

                History
                : 27 July 2023
                : 06 October 2023
                : 05 October 2023
                Funding
                Funded by: Beneficentia Stiftung, doi 10.13039/100016990;
                Award ID: NA
                Funded by: Università degli Studi di Trieste, doi 10.13039/501100012306;
                Award ID: NA
                Funded by: Erasmus+, doi 10.13039/501100010790;
                Award ID: NA
                Categories
                Article
                Custom metadata
                jp3c05062
                jp3c05062

                Physical chemistry
                Physical chemistry

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