Triggering dynamics of the high-pressure benzene amorphization

Lucia Ciabini, Mario Santoro, Federico A. Gorelli, Roberto Bini, Vincenzo Schettino, Simone Raugei

Research output: Contribution to journalArticle

145 Citations (Scopus)

Abstract

Success in designing and tailoring solid-state reactions depends on the knowledge of the mechanisms regulating the reactivity at the microscopic level. In spite of several attempts to rationalize the reactivity of crystals, the question of the existence of a critical distance for a reaction to occur remains unsolved. In this framework, the role of lattice phonons, which continuously tune the relative distance and orientation of the molecules, is still not fully understood. Here, we show that at the onset of the transformation of crystalline benzene to an amorphous hydrogenated carbon the intermolecular C-C distance is always the same (about 2.6) once collective motions are taken into account, and it is independent of the pressure and temperature conditions. This conclusion is supported by first-principles molecular-dynamics simulations. This is a clear demonstration of the role of lattice phonons in driving the reactivity in the crystalline phase by fine-tuning of the nearest-neighbour distances. The knowledge of the critical C-C distance can be crucial in planning solid-state reactions at moderate pressure.

Original languageEnglish
Pages (from-to)39-43
Number of pages5
JournalNature Materials
Volume6
Issue number1
DOIs
Publication statusPublished - Jan 10 2007

Fingerprint

Amorphization
Phonons
Benzene
Solid state reactions
benzene
Crystalline materials
Crystal lattices
reactivity
Molecular dynamics
Demonstrations
Carbon
Tuning
Planning
phonons
Crystals
Molecules
Computer simulation
solid state
planning
Temperature

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Ciabini, L., Santoro, M., Gorelli, F. A., Bini, R., Schettino, V., & Raugei, S. (2007). Triggering dynamics of the high-pressure benzene amorphization. Nature Materials, 6(1), 39-43. https://doi.org/10.1038/nmat1803

Triggering dynamics of the high-pressure benzene amorphization. / Ciabini, Lucia; Santoro, Mario; Gorelli, Federico A.; Bini, Roberto; Schettino, Vincenzo; Raugei, Simone.

In: Nature Materials, Vol. 6, No. 1, 10.01.2007, p. 39-43.

Research output: Contribution to journalArticle

Ciabini, L, Santoro, M, Gorelli, FA, Bini, R, Schettino, V & Raugei, S 2007, 'Triggering dynamics of the high-pressure benzene amorphization', Nature Materials, vol. 6, no. 1, pp. 39-43. https://doi.org/10.1038/nmat1803
Ciabini L, Santoro M, Gorelli FA, Bini R, Schettino V, Raugei S. Triggering dynamics of the high-pressure benzene amorphization. Nature Materials. 2007 Jan 10;6(1):39-43. https://doi.org/10.1038/nmat1803
Ciabini, Lucia ; Santoro, Mario ; Gorelli, Federico A. ; Bini, Roberto ; Schettino, Vincenzo ; Raugei, Simone. / Triggering dynamics of the high-pressure benzene amorphization. In: Nature Materials. 2007 ; Vol. 6, No. 1. pp. 39-43.
@article{d91242e4f35f404c8fc07e92f6c47745,
title = "Triggering dynamics of the high-pressure benzene amorphization",
abstract = "Success in designing and tailoring solid-state reactions depends on the knowledge of the mechanisms regulating the reactivity at the microscopic level. In spite of several attempts to rationalize the reactivity of crystals, the question of the existence of a critical distance for a reaction to occur remains unsolved. In this framework, the role of lattice phonons, which continuously tune the relative distance and orientation of the molecules, is still not fully understood. Here, we show that at the onset of the transformation of crystalline benzene to an amorphous hydrogenated carbon the intermolecular C-C distance is always the same (about 2.6) once collective motions are taken into account, and it is independent of the pressure and temperature conditions. This conclusion is supported by first-principles molecular-dynamics simulations. This is a clear demonstration of the role of lattice phonons in driving the reactivity in the crystalline phase by fine-tuning of the nearest-neighbour distances. The knowledge of the critical C-C distance can be crucial in planning solid-state reactions at moderate pressure.",
author = "Lucia Ciabini and Mario Santoro and Gorelli, {Federico A.} and Roberto Bini and Vincenzo Schettino and Simone Raugei",
year = "2007",
month = "1",
day = "10",
doi = "10.1038/nmat1803",
language = "English",
volume = "6",
pages = "39--43",
journal = "Nature Materials",
issn = "1476-1122",
publisher = "Nature Publishing Group",
number = "1",

}

TY - JOUR

T1 - Triggering dynamics of the high-pressure benzene amorphization

AU - Ciabini, Lucia

AU - Santoro, Mario

AU - Gorelli, Federico A.

AU - Bini, Roberto

AU - Schettino, Vincenzo

AU - Raugei, Simone

PY - 2007/1/10

Y1 - 2007/1/10

N2 - Success in designing and tailoring solid-state reactions depends on the knowledge of the mechanisms regulating the reactivity at the microscopic level. In spite of several attempts to rationalize the reactivity of crystals, the question of the existence of a critical distance for a reaction to occur remains unsolved. In this framework, the role of lattice phonons, which continuously tune the relative distance and orientation of the molecules, is still not fully understood. Here, we show that at the onset of the transformation of crystalline benzene to an amorphous hydrogenated carbon the intermolecular C-C distance is always the same (about 2.6) once collective motions are taken into account, and it is independent of the pressure and temperature conditions. This conclusion is supported by first-principles molecular-dynamics simulations. This is a clear demonstration of the role of lattice phonons in driving the reactivity in the crystalline phase by fine-tuning of the nearest-neighbour distances. The knowledge of the critical C-C distance can be crucial in planning solid-state reactions at moderate pressure.

AB - Success in designing and tailoring solid-state reactions depends on the knowledge of the mechanisms regulating the reactivity at the microscopic level. In spite of several attempts to rationalize the reactivity of crystals, the question of the existence of a critical distance for a reaction to occur remains unsolved. In this framework, the role of lattice phonons, which continuously tune the relative distance and orientation of the molecules, is still not fully understood. Here, we show that at the onset of the transformation of crystalline benzene to an amorphous hydrogenated carbon the intermolecular C-C distance is always the same (about 2.6) once collective motions are taken into account, and it is independent of the pressure and temperature conditions. This conclusion is supported by first-principles molecular-dynamics simulations. This is a clear demonstration of the role of lattice phonons in driving the reactivity in the crystalline phase by fine-tuning of the nearest-neighbour distances. The knowledge of the critical C-C distance can be crucial in planning solid-state reactions at moderate pressure.

UR - http://www.scopus.com/inward/record.url?scp=33845999287&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33845999287&partnerID=8YFLogxK

U2 - 10.1038/nmat1803

DO - 10.1038/nmat1803

M3 - Article

C2 - 17160003

AN - SCOPUS:33845999287

VL - 6

SP - 39

EP - 43

JO - Nature Materials

JF - Nature Materials

SN - 1476-1122

IS - 1

ER -