Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes-Reference-Cited by-同舟云学术

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Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes

Published:2021-04-28 Issue:18 Volume:125 Page:4003-4012
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Marana Naiara Leticia¹²^ORCID,Noel Yves³,Sambrano Julio Ricardo¹^ORCID,Ribaldone Chiara²,Casassa Silvia²^ORCID

Affiliation:

1. Modeling and Molecular Simulation Group-CDMF, São Paulo State University, UNESP, 17033-360 Bauru, SP, Brazil

2. Theoretical Group of Chemistry, Chemistry Department I.F.M., Torino University, Torino 10124, Italy

3. Institut des Sciences de la Terre Paris (iSTeP), Sorbonne Université, 75006 Paris, France

Funder

Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c01682

Reference52 articles.

1. Review on nanomaterials: Synthesis and applications

2. On the use of symmetry in theab initioquantum mechanical simulation of nanotubes and related materials

3. Quantum‐mechanical condensed matter simulations with CRYSTAL

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

5. Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional

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