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2015

14.Enhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation

Cano-Marquez, Abraham G; Schmidt, Wesller G; Ribeiro-Soares, Jenaina ; Cançado, Luiz Gustavo ; Rodrigues, Wagner N; Santos, Adelina P; Furtado, Clascidia A; Autreto, Pedro AS ; Paupitz, Ricardo ; Galv~ao, Douglas S; others,

Enhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation Journal Article

Nature Scientific reports, 5 , 2015.

Resumo | Links | BibTeX | Tags: molecular dynamics, reaxFF

13.Ambient solid-state mechano-chemical reactions between functionalized carbon nanotubes

Kabbani, Mohamad A; Tiwary, Chandra Sekhar; Autreto, Pedro AS; Brunetto, Gustavo; Som, Anirban; Krishnadas, KR; Ozden, Sehmus; Hackenberg, Ken P; Gong, Yongi; Galvao, Douglas S; others,

Ambient solid-state mechano-chemical reactions between functionalized carbon nanotubes Journal Article

Nature communications, 6 (7291), 2015.

Resumo | Links | BibTeX | Tags: ab initio, carbon nanotubes, graphene, molecular dynamics, nanoribbons, reaxFF, unzipping

12.Site Dependent Hydrogenation in Graphynes: A Fully Atomistic Molecular Dynamics Investigation

Autreto, Pedro A S; Galvao, Douglas S

Site Dependent Hydrogenation in Graphynes: A Fully Atomistic Molecular Dynamics Investigation Journal Article

Mater. Res. Soc. Symp. Proc., 1726 , 2015.

Resumo | Links | BibTeX | Tags: graphyne, molecular dynamics, reaxFF

11.Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains

Lagos, MJ ; Autreto, PAS ; Bettini, J; Sato, F; Dantas, SO ; Galvao, DS ; Ugarte, D

Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains Journal Article

Journal of Applied Physics, 117 (9), pp. 094301, 2015.

Resumo | Links | BibTeX | Tags: molecular dynamics, nanowires

2014

10.Site-dependent hydrogenation on graphdiyne

Autreto, PAS ; de Sousa, JM ; Galvao, DS

Site-dependent hydrogenation on graphdiyne Journal Article

Carbon, 77 , pp. 829–834, 2014.

Resumo | Links | BibTeX | Tags: graphdiynes, graphynes, molecular dynamics, reaxFF

9.Low-density three-dimensional foam using self-reinforced hybrid two-dimensional atomic layers

Vinod, Soumya ; Tiwary, Chandra Sekhar ; da Silva Autreto, Pedro Alves ; Taha-Tijerina, Jaime ; Ozden, Sehmus ; Chipara, Alin Cristian ; Vajtai, Robert ; Galvao, Douglas S; Narayanan, Tharangattu N; Ajayan, Pulickel M

Low-density three-dimensional foam using self-reinforced hybrid two-dimensional atomic layers Journal Article

Nature communications, 5 , 2014.

Resumo | Links | BibTeX | Tags: boron nitride, foams, graphene, molecular dynamics

8.Inorganic Graphenylene: A Porous Two-Dimensional Material with Tunable Band Gap

Perim Martins, Eric ; Paupitz, Ricardo ; da Autreto, Pedro Alves Silva ; Galvao, Douglas Soares

Inorganic Graphenylene: A Porous Two-Dimensional Material with Tunable Band Gap Journal Article

The Journal of Physical Chemistry C, 118 (41), pp. 23670–23674, 2014.

Resumo | Links | BibTeX | Tags: boron nitride, molecular dynamics, porous graphene

7.Mechanical properties and fracture dynamics of silicene membranes

van T. Botari E. Perim, Autreto Duin Paupitz Galvao P A S A C T R D S

Mechanical properties and fracture dynamics of silicene membranes Journal Article

Phys. Chem. Chem. Phys., 16 , pp. 19417–19423, 2014.

Resumo | Links | BibTeX | Tags: mechanical properties, molecular dynamics, silicene

2013

6.Fracture Patterns of Boron Nitride Nanotubes

Perim, Eric ; Santos, Ricardo Paupitz ; da Autreto, Pedro Alves Silva ; Galvao, Douglas S

Fracture Patterns of Boron Nitride Nanotubes Journal Article

MRS Proceedings, 1526 , pp. mrsf12–1526, 2013.

Resumo | Links | BibTeX | Tags: boron nitride, graphene, molecular dynamics

5.Graphene to fluorographene and fluorographane: a theoretical study

Paupitz, R; Autreto, Pedro AS ; Legoas, SB ; Srinivasan, Goverapet S; van Duin, Adri CT ; Galvao, DS

Graphene to fluorographene and fluorographane: a theoretical study Journal Article

Nanotechnology, 24 (3), pp. 035706, 2013.

Resumo | Links | BibTeX | Tags: fluorographane, fluorographene, graphene, molecular dynamics, reaxFF

4.On the Dynamics of Graphdiyne Hydrogenation

Autreto, PA ; de Sousa, JM ; Galvao, DS

On the Dynamics of Graphdiyne Hydrogenation Journal Article

MRS Proceedings, 1549 , pp. 59–64, 2013.

Resumo | Links | BibTeX | Tags: graphynes, molecular dynamics, reaxFF

3.The Hydrogenation Dynamics of h-BN Sheets

Perim, Eric ; Paupitz, Ricardo ; Autreto, PAS ; Galvao, DS

The Hydrogenation Dynamics of h-BN Sheets Journal Article

MRS Proceedings, 1549 , pp. 91–98, 2013.

Resumo | Links | BibTeX | Tags: boron nitride, molecular dynamics, reaxFF

2.Graphyne Oxidation: Insights From a Reactive Molecular Dynamics Investigation

Machado, LD ; Autreto, PAS ; Galvao, DS

Graphyne Oxidation: Insights From a Reactive Molecular Dynamics Investigation Journal Article

MRS Proceedings, 1549 , pp. 53–58, 2013.

Resumo | Links | BibTeX | Tags: graphynes, molecular dynamics

1.Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes

Perim, E; Autreto, PAS ; Paupitz, R; Galvao, DS

Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes Journal Article

Physical Chemistry Chemical Physics, 15 (44), pp. 19147–19150, 2013.

Resumo | BibTeX | Tags: boron nitride, molecular dynamics, reaxFF