Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation

The Journal of Chemical Physics
Philippe D'arcoR Dovesi

Abstract

Chrysotile single-layered nanotubes, obtained by wrapping the Mg(3)Si(2)O(5)(OH)(4) lizardite monolayer along the (n,-n) hexagonal lattice vector, are simulated at the ab initio level by using an all electron 6-31G( *) basis set and the B3LYP functional for n varying from 14 to 24 (the nanotube radius R referred to the oxygen connecting the Mg and Si layers increases from 20 to 35 A). Because of the full exploitation of the helical symmetry, recently implemented in the CRYSTAL code, the computational cost for the full self-consistent field (SCF) and gradient calculation increases only by a factor of 2 and 1.2, respectively, when passing from the lizardite monolayer [18 atoms and 236 AOs (atomic orbitals) in the unit cell] to the (24, -24) tube (864 atoms and 11,328 AOs). The total energy of the tubes is always larger than that of the lizardite monolayer; the difference DeltaE decreases very rapidly with n; for the largest tube here considered (n=24) DeltaE is as small as 2.7 kJ/mol per formula unit (f.u.); extrapolating to larger n values, at about R=50 A, DeltaE becomes smaller than 1 kJ mol f.u. Very large energy gains are observed for small n values during optimization after rolling, mainly due to the rotation of the SiO(4) ...Continue Reading

References

Aug 23, 2002·Chemical Communications : Chem Comm·G FaliniN Roveri
Jun 24, 2004·Chemistry : a European Journal·Giuseppe FaliniNorberto Roveri
Sep 18, 2004·Journal of Computational Chemistry·C M Zicovich-WilsonR Dovesi
May 12, 1950·Science·T F BATESJ F MINK
Sep 15, 1930·Proceedings of the National Academy of Sciences of the United States of America·L Pauling
Jun 30, 2006·The Journal of Physical Chemistry. B·Edward N BrothersKonstantin N Kudin
Jul 21, 2006·The Journal of Physical Chemistry. B·Fabien PascaleRoberto Dovesi
Jul 16, 2009·Journal of Computational Chemistry·Yves NoelRoberto Dovesi

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Citations

May 10, 2013·Physical Chemistry Chemical Physics : PCCP·Khaled E El-KelanyRoberto Dovesi
Sep 28, 2013·The Journal of Chemical Physics·Alexander A RusakovGustavo E Scuseria
Jun 7, 2018·Chemistry : a European Journal·Marco SerraReshef Tenne
Jun 4, 2020·The Journal of Chemical Physics·Roberto DovesiMarco De La Pierre
Apr 29, 2021·The Journal of Physical Chemistry. a·Naiara Leticia MaranaSilvia Casassa

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Methods Mentioned

BETA
electron microscopy

Software Mentioned

Jmol 3d engine
CRYSTAL
INKSCAPE
CRYSTAL06
Jmol

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