Publications

2015

46.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.

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

45.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.

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

44.The Influence of Morphology on the Charge Transport in Two-Phase Disordered Organic Systems

Cristiano F. Woellner Leonardo D. Machado, Pedro Autreto Jose Freire Douglas Galvao A S A S

The Influence of Morphology on the Charge Transport in Two-Phase Disordered Organic Systems Journal Article

Mater. Res. Soc. Symp. Proc., 1737 , 2015.

Abstract | Links | BibTeX | Tags: ab initio, conductance, nanowires

43.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.

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

42.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.

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

2014

41.Unzipping Carbon Nanotubes at High Impact

Ozden, Sehmus ; Autreto, Pedro AS ; Tiwary, Chandra Sekhar ; Khatiwada, Suman ; Machado, Leonardo ; Galvao, Douglas S; Vajtai, Robert ; Barrera, Enrique V; M. Ajayan, Pulickel

Unzipping Carbon Nanotubes at High Impact Journal Article

Nano letters, 14 (7), pp. 4131–4137, 2014.

Abstract | Links | BibTeX | Tags: graphene, unzipping

40.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.

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

39.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.

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

38.Designing nanoscaled hybrids from atomic layered boron nitride with silver nanoparticle deposition

Gao, Guanhui ; Mathkar, Akshay ; Martins, Eric Perim ; Galv~ao, Douglas S; Gao, Duyang ; da Silva Autreto, Pedro Alves ; Sun, Chengjun ; Cai, Lintao ; Ajayan, Pulickel M

Designing nanoscaled hybrids from atomic layered boron nitride with silver nanoparticle deposition Journal Article

Journal of Materials Chemistry A, 2 (9), pp. 3148–3154, 2014.

Abstract | Links | BibTeX | Tags: biology, boron nitride, graphene

37.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.

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

36.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.

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

35.Species fractionation in atomic chains from mechanically stretched alloys

da Silva Autreto, Pedro Alves ; Galvao, Douglas S; Artacho, Emilio

Species fractionation in atomic chains from mechanically stretched alloys Journal Article

Journal of Physics: Condensed Matter, 26 (43), pp. 435304, 2014.

Abstract | Links | BibTeX | Tags: ab initio, alloys, nanowires

2013

34.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.

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

33.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.

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

32.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.

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

31.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.

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

30.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.

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

29.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.

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

28.Species Fractionation in Atomic Chains from Mechanically Stretched Alloys

da Autreto, Pedro Alves Silva ; Galvao, Douglas S; Artacho, Emilio

Species Fractionation in Atomic Chains from Mechanically Stretched Alloys Journal Article

arXiv preprint arXiv:1312.1285, 2013.

Abstract | Links | BibTeX | Tags:

2012

27.

Autreto, PAS ; Galvao, Douglas S; Santos, Ricardo PB ; Legoas, SB

Graphene to Fluorographene: A Reactive Molecular Dynamics Study Journal Article

Physicæ Proceedings, 1 (1), pp. 3, 2012.

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26.

Brunetto, Gustavo ; Autreto, PAS ; Machado, Leonardo Dantas ; Santos, BI ; dos Santos, Ricardo PB ; Galvao, Douglas S

Nonzero gap two-dimensional carbon allotrope from porous graphene Journal Article

The Journal of Physical Chemistry C, 116 (23), pp. 12810–12813, 2012.

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25.

Lagos, MJ ; Autreto, PAS ; Galvao, DS ; Ugarte, D

Correlation between Quantum Conductance and Atomic Arrangement of Silver Atomic-Size Nanowires Journal Article

arXiv preprint arXiv:1206.2551, 2012.

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24.

Lagos, MJ ; Autreto, PAS ; Galvao, DS ; Ugarte, D

Correlation between quantum conductance and atomic arrangement of atomic-size silver nanowires Journal Article

Journal of Applied Physics, 111 (12), pp. 124316, 2012.

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23.

dos Santos, Ricardo P; Autreto, Pedro A; Perim, Eric ; Brunetto, Gustavo ; Galvao, Douglas S

On the Unzipping Mechanisms of Carbon Nanotubes: Insights from Reactive Molecular Dynamics Simulations Journal Article

MRS Proceedings, 1451 , pp. 3–8, 2012.

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22.

Dos Santos, RPB ; Perim, E; Autreto, PAS ; Brunetto, Gustavo ; Galvao, DS

On the unzipping of multiwalled carbon nanotubes Journal Article

Nanotechnology, 23 (46), pp. 465702, 2012.

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21.

Autreto, Pedro A; Lagos, Maureen J; Ugarte, Daniel ; Galvao, Douglas S

Correlation Between Quantum Conductance and Atomic Arrangement of Silver Atomic-Size Nanocontacts Journal Article

MRS Proceedings, 1429 , pp. mrss12–1429, 2012.

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2011

20.

Autreto, PAS ; Lagos, MJ ; Sato, F; Bettini, J; Rocha, AR ; Rodrigues, V; Ugarte, D; Galvao, DS

Intrinsic Stability of the Smallest Possible Silver Nanotube Journal Article

Physical review letters, 106 (6), pp. 065501, 2011.

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19.

Autreto, PAS ; Lagos, MJ ; Sato, F; Bettini, J; Rocha, AR ; Rodrigues, V; Ugarte, D; Galvao, DS

Intrinsic Stability of the Smallest Possible Silver Nanotube Journal Article

Physical review letters, 106 (6), pp. 065501, 2011.

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18.

Lagos, MJ ; Autreto, PAS ; Legoas, SB ; Sato, F; Rodrigues, V; Galvao, DS ; Ugarte, D

Temperature effects on the occurrence of long interatomic distances in atomic chains formed from stretched gold nanowires Journal Article

Nanotechnology, 22 (9), pp. 095705, 2011.

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17.

Autreto, Pedro AS ; Flores, Marcelo Z; Legoas, Sergio B; Santos, Ricardo PB ; Galvao, Douglas S

A Fully Atomistic Reactive Molecular Dynamics Study on the Formation of Graphane from Graphene Hydrogenated Membranes. Journal Article

MRS Proceedings, 1284 , pp. mrsf10–1284, 2011.

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16.

Autreto, PAS ; Legoas, SB ; Flores, MZS

An Ab initio investigation of carbon nanotubes with square cross-section Journal Article

Physicæ Proceedings, 1 (EJP 2010), pp. 10, 2011.

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15.

Santos, Ricardo PB ; Autreto, Pedro AS ; Legoas, Sergio B; Galvao, Douglas S

The Dynamics of Formation of Graphane-like Fluorinated Graphene Membranes (Fluorographene): A Reactive Molecular Dynamics Study Journal Article

MRS Proceedings, 1344 , pp. mrss11–1344, 2011.

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2010

14.

Autreto, PAS ; Legoas, SB ; Flores, MZS ; Galvao, DS

Carbon nanotube with square cross-section: An ab initio investigation Journal Article

The Journal of chemical physics, 133 (12), pp. 124513, 2010.

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13.

Lagos, MJ ; Sato, F; Autreto, PAS ; Galvao, DS ; Rodrigues, V; Ugarte, D

Temperature effects on the atomic arrangement and conductance of atomic-size gold nanowires generated by mechanical stretching Journal Article

Nanotechnology, 21 (48), pp. 485702, 2010.

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2009

12.

Flores, Marcelo ZS ; Autreto, Pedro AS ; Legoas, Sergio B; Galvao, Douglas S

Graphene to graphane: a theoretical study Journal Article

Nanotechnology, 20 (46), pp. 465704, 2009.

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11.

Flores, Marcelo ZS ; Autreto, Pedro AS ; Legoas, Sergio B; Galvao, Douglas S

Graphene to graphane: a theoretical study Journal Article

Nanotechnology, 20 (46), pp. 465704, 2009.

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10.

Legoas, Sergio B; Autreto, Pedro AS ; Flores, Marcelo ZS ; Galvao, Douglas S

Graphene to graphane: the role of H frustration in lattice contraction Journal Article

arXiv preprint arXiv:0903.0278, 2009.

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9.

Sato, Fernando ; Lagos, Maureen ; Autreto, Pedro ; Ugarte, Daniel ; Galv~ao, Douglas

On the Lifetime of Suspended Atomic Chains Formed from Stretched Metallic Gold Nanowires Journal Article

Physicae, 8 (8), 2009.

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8.

MZS, Flores ; PAS, Autreto

GRAPHENE TO GRAPHANE: A THEORETICAL STUDY Journal Article

Nanotechnology, 20 (46), 2009.

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7.

Torriani, IL ; Silva, JC ; Autreto, PAS ; Galvao, DS ; Caldas, MJ ; Graeff, CFO

Low resolution structure of synthetic melanin aggregates in aqueous solutions and organic solvents Journal Article

2009.

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2008

6.

da Autreto, Pedro Alves Silva ; Lavarda, Francisco Carlos

Febrifugine derivative antimalarial activity: quantum mechanical predictors Journal Article

Revista do Instituto de Medicina Tropical de S~ao Paulo, 50 (1), pp. 21–24, 2008.

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5.

da Silva Autreto, Pedro Alves ; Lavarda, Francisco Carlos

Descritores da atividade antimalarial de derivados de febrifugina obtidos via mec^anica q"u^antica Journal Article

Revista do Instituto de Medicina Tropical de S~ao Paulo, 50 (1), pp. 21–24, 2008.

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4.

da Silva Autreto, Pedro Alves

From Metal to Carbon: Nanotubes with square cross-section Journal Article

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3.

da Silva Autreto, Pedro Alves

On the Hydrogenation and Fluorination Processes of Graphene Membranes Journal Article

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2.

da Silva Autreto, Pedro Alves

Graphyne Hydrogenation: A Fully Atomistic Molecular Dynamics Investigation Journal Article

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1.

dos Santos, Ricardo PB

On the Formation of Graphane and Fluorographene: A Reactive Molecular Dynamics Study Journal Article

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