Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Porous carbon nitride fullerenes: a novel family of porous cage molecules
Δημιουργός/Συγγραφέας:	Fthenakis, Zacharias G [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N.
Ημερομηνία:	2025-04-15
Γλώσσα:	Αγγλικά
DOI:	10.1039/d5nh00091b
Άλλο:	40230216
Περίληψη:	A novel family of cage molecules, porous carbon nitride fullerenes (PCNFs), is designed, proposed and studied theoretically. PCNFs can be considered the zero-dimensional counterparts of two-dimensional porous graphitic carbon nitrides, in analogy with icosahedral fullerenes, being the zero-dimensional counterparts of graphene. The study is focused on two representative members of the PCNF family: icosahedral C60N60 and C120N60, which are the first members of the two main sub-families of these structures. Given the advanced potential of two-dimensional graphitic carbon nitrides for several interesting applications, it is reasonable to expect that this potential extends to their zero-dimensional counterparts. The present study demonstrates the electronic, vibrational, and thermal stability of the two representative PCNFs utilizing density functional theory and molecular dynamics simulations with ReaxFF potentials. In addition, their structural, vibrational, and electronic properties are revealed.
Τίτλος πηγής δημοσίευσης:	Nanoscale horizons
Θεματική Κατηγορία:	[EL] Νανοτεχνολογία[EN] Nanotechnology [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	cage molecules Porous Carbon Nitride Fullerenes (PCNFs) zero-dimensional materials graphitic carbon nitrides fullerenes material science Density Functional Theory (DFT) molecular dynamics simulations
Χρηματοδότης:	European Union – Next Generation EU
EU Grant:	Italian National Recovery and Resilience Plan, Mission 4, Component 2, Investment 1.1
EU Grant identifier:	PR2022 – Cod. 202278NHAM (PE11) CHERICH-C CUP B53D23008590006
Όροι και προϋποθέσεις δικαιωμάτων:	This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1039/D5NH00091B
Έχει σχέση με:	Porous carbon nitride fullerenes: a novel family of porous cage molecules
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο