A molecular dynamics study of the structural dependence of boron oxide nanoparticles on shape

Susan K. Fullerton, Janna Kay Maranas

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Molecular dynamics simulation is employed to study the effect of varying nanoparticle shape on the structure of boron oxide nanoparticles. Two nanoshapes are investigated and compared: a sphere of diameter 16 Å and a cube of dimension 16 × 16 × 16 Å. A many-body polarization model is employed within the simulation, accounting for dipole moments induced by local electric fields. The resulting network is described by a short-range structure consisting of planar BO 3 units, while the intermediate-range structure is described by six-membered planar boroxol rings. Both the fraction of boroxol rings and their locations differ between the two nanoshapes. All planar boroxol rings within the spherical simulation are located on the interior, while planar rings within the cubic simulation aggregate to the cube walls. In addition, structural differences appear between the two shapes at longer ranges, including the formation of "layers" aligned parallel to the walls of the cube, reminiscent of both the low-density crystalline phase and the high-density amorphous form of boron oxide.

Original languageEnglish (US)
Pages (from-to)363-368
Number of pages6
JournalNano letters
Volume5
Issue number2
DOIs
StatePublished - Feb 1 2005

Fingerprint

boron oxides
Boron
Molecular dynamics
molecular dynamics
Nanoparticles
nanoparticles
Oxides
rings
Dipole moment
simulation
Electric fields
Polarization
Crystalline materials
Computer simulation
dipole moments
electric fields
boron oxide
polarization

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

Cite this

@article{d608d327ab68451a8978375e6b4d1536,
title = "A molecular dynamics study of the structural dependence of boron oxide nanoparticles on shape",
abstract = "Molecular dynamics simulation is employed to study the effect of varying nanoparticle shape on the structure of boron oxide nanoparticles. Two nanoshapes are investigated and compared: a sphere of diameter 16 {\AA} and a cube of dimension 16 × 16 × 16 {\AA}. A many-body polarization model is employed within the simulation, accounting for dipole moments induced by local electric fields. The resulting network is described by a short-range structure consisting of planar BO 3 units, while the intermediate-range structure is described by six-membered planar boroxol rings. Both the fraction of boroxol rings and their locations differ between the two nanoshapes. All planar boroxol rings within the spherical simulation are located on the interior, while planar rings within the cubic simulation aggregate to the cube walls. In addition, structural differences appear between the two shapes at longer ranges, including the formation of {"}layers{"} aligned parallel to the walls of the cube, reminiscent of both the low-density crystalline phase and the high-density amorphous form of boron oxide.",
author = "Fullerton, {Susan K.} and Maranas, {Janna Kay}",
year = "2005",
month = "2",
day = "1",
doi = "10.1021/nl048660f",
language = "English (US)",
volume = "5",
pages = "363--368",
journal = "Nano Letters",
issn = "1530-6984",
publisher = "American Chemical Society",
number = "2",

}

A molecular dynamics study of the structural dependence of boron oxide nanoparticles on shape. / Fullerton, Susan K.; Maranas, Janna Kay.

In: Nano letters, Vol. 5, No. 2, 01.02.2005, p. 363-368.

Research output: Contribution to journalArticle

TY - JOUR

T1 - A molecular dynamics study of the structural dependence of boron oxide nanoparticles on shape

AU - Fullerton, Susan K.

AU - Maranas, Janna Kay

PY - 2005/2/1

Y1 - 2005/2/1

N2 - Molecular dynamics simulation is employed to study the effect of varying nanoparticle shape on the structure of boron oxide nanoparticles. Two nanoshapes are investigated and compared: a sphere of diameter 16 Å and a cube of dimension 16 × 16 × 16 Å. A many-body polarization model is employed within the simulation, accounting for dipole moments induced by local electric fields. The resulting network is described by a short-range structure consisting of planar BO 3 units, while the intermediate-range structure is described by six-membered planar boroxol rings. Both the fraction of boroxol rings and their locations differ between the two nanoshapes. All planar boroxol rings within the spherical simulation are located on the interior, while planar rings within the cubic simulation aggregate to the cube walls. In addition, structural differences appear between the two shapes at longer ranges, including the formation of "layers" aligned parallel to the walls of the cube, reminiscent of both the low-density crystalline phase and the high-density amorphous form of boron oxide.

AB - Molecular dynamics simulation is employed to study the effect of varying nanoparticle shape on the structure of boron oxide nanoparticles. Two nanoshapes are investigated and compared: a sphere of diameter 16 Å and a cube of dimension 16 × 16 × 16 Å. A many-body polarization model is employed within the simulation, accounting for dipole moments induced by local electric fields. The resulting network is described by a short-range structure consisting of planar BO 3 units, while the intermediate-range structure is described by six-membered planar boroxol rings. Both the fraction of boroxol rings and their locations differ between the two nanoshapes. All planar boroxol rings within the spherical simulation are located on the interior, while planar rings within the cubic simulation aggregate to the cube walls. In addition, structural differences appear between the two shapes at longer ranges, including the formation of "layers" aligned parallel to the walls of the cube, reminiscent of both the low-density crystalline phase and the high-density amorphous form of boron oxide.

UR - http://www.scopus.com/inward/record.url?scp=14644405571&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=14644405571&partnerID=8YFLogxK

U2 - 10.1021/nl048660f

DO - 10.1021/nl048660f

M3 - Article

VL - 5

SP - 363

EP - 368

JO - Nano Letters

JF - Nano Letters

SN - 1530-6984

IS - 2

ER -