Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	CI and DFT studies of the adsorption of the nerve agent sarin on surfaces
Δημιουργός/Συγγραφέας:	Papas B.N. [EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. [EL] Θεοδωρακοπούλου, Γιαννούλα[EN] Theodorakopoulos, Giannoula Whitten J.L.
Εκδότης:	American Chemical Society
Ημερομηνία:	2014
Γλώσσα:	Αγγλικά
ISSN:	1932-7447
DOI:	10.1021/jp505258k
Περίληψη:	A theoretical study is presented on the adsorption of the sarin molecule, a nerve agent, on three model solid surfaces: aliphatic (graphane), aromatic (graphene), and ionic (CaO). Calculations are carried out using accurate electronic structure methods based on configuration interaction (CI) as well as complementary density functional theory (DFT) and time dependent (TD) DFT calculations. The objective is to describe surface interactions accurately in order to identify factors that affect adsorption of sarin. Potential energy curves are calculated and compared between surface types. Computed CI binding energies to graphane, graphene, and calcium oxide surfaces are 2.2, 4.5, and 13.2 kcal/mol, respectively. The corresponding DFT binding energies are 6.4, 4.8, and 18.8 kcal/mol, respectively. Excited states of free sarin as well as sarin bound to the surfaces are examined using TDDFT and CI. Low-lying excited states of the adsorption complexes involving excitations from the surface to sarin are calculated.
Τίτλος πηγής δημοσίευσης:	Journal of Physical Chemistry C
Τόμος/Κεφάλαιο:	118
Τεύχος:	40
Σελίδες:	23042-23048
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Αξιολόγηση από ομότιμους (peer reviewed):	Ναι
Κάτοχος πνευματικών δικαιωμάτων:	© 2014 American Chemical Society.
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο