Structural characteristics of hydrocarbon cages: From fulleranes to icosahedral diamondoids

Mikko Linnolahti; Antti J. Karttunen; Tapani A. Pakkanen

doi:10.1021/jp076284s

Structural characteristics of hydrocarbon cages: From fulleranes to icosahedral diamondoids

Mikko Linnolahti^*, Antti J. Karttunen, Tapani A. Pakkanen

^*Corresponding author for this work

Not published at Aalto University

University of Eastern Finland

Research output: Contribution to journal › Article › Scientific › peer-review

Abstract

We describe the structural principles of two novel families of cage hydrocarbons: icosahedral fulleranes and diarnondoids. Quantum chemical calculations are performed for the fulleranes and the diamondoids up to C980H980 and C1100H300 in size. The fulleranes are significantly stabilized by partial endo-hydrogenation, resulting in remarkably stable hollow (CH)(n), cages. The structural principles of the icosahedral diamondoids can be derived from multilayered fulleranes. Thermodynamic stabilities of the icosahedral diamondoids are verified by comparisons to crystalline forms of hydrocarbons together with the conventional octahedral diamondoids uP to C969H324. Spectral features of the fulleranes and diamondoids are analyzed from the perspectives of their possible existence in space and structural characterization. The described structural motifs of the fulleranes and diamondoids are expected to aid in identification and characterization of the experimentally known hydrocarbon and diamond nanostructures.

Original language	English
Pages (from-to)	18118-18126
Number of pages	9
Journal	Journal of Physical Chemistry C
Volume	111
Issue number	49
DOIs	https://doi.org/10.1021/jp076284s
Publication status	Published - 13 Dec 2007
MoE publication type	A1 Journal article-refereed

Keywords

ELECTRONIC-STRUCTURE CALCULATIONS
PASSIVATED SILICON NANOWIRES
DENSITY-FUNCTIONAL THEORY
GAUSSIAN-BASIS SETS
CYCLOHEXAMANTANE C26H30
CARBON CLUSTERS
HARTREE-FOCK
SONOCHEMICAL REACTIONS
NANOCRYSTAL SURFACES
AMBIENT CONDITIONS

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@article{a3920c0003f94619b6a9c0e439d8d2c9,

title = "Structural characteristics of hydrocarbon cages: From fulleranes to icosahedral diamondoids",

abstract = "We describe the structural principles of two novel families of cage hydrocarbons: icosahedral fulleranes and diarnondoids. Quantum chemical calculations are performed for the fulleranes and the diamondoids up to C980H980 and C1100H300 in size. The fulleranes are significantly stabilized by partial endo-hydrogenation, resulting in remarkably stable hollow (CH)(n), cages. The structural principles of the icosahedral diamondoids can be derived from multilayered fulleranes. Thermodynamic stabilities of the icosahedral diamondoids are verified by comparisons to crystalline forms of hydrocarbons together with the conventional octahedral diamondoids uP to C969H324. Spectral features of the fulleranes and diamondoids are analyzed from the perspectives of their possible existence in space and structural characterization. The described structural motifs of the fulleranes and diamondoids are expected to aid in identification and characterization of the experimentally known hydrocarbon and diamond nanostructures.",

keywords = "ELECTRONIC-STRUCTURE CALCULATIONS, PASSIVATED SILICON NANOWIRES, DENSITY-FUNCTIONAL THEORY, GAUSSIAN-BASIS SETS, CYCLOHEXAMANTANE C26H30, CARBON CLUSTERS, HARTREE-FOCK, SONOCHEMICAL REACTIONS, NANOCRYSTAL SURFACES, AMBIENT CONDITIONS",

author = "Mikko Linnolahti and Karttunen, {Antti J.} and Pakkanen, {Tapani A.}",

year = "2007",

month = dec,

day = "13",

doi = "10.1021/jp076284s",

language = "English",

volume = "111",

pages = "18118--18126",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

number = "49",

}

TY - JOUR

T1 - Structural characteristics of hydrocarbon cages

T2 - From fulleranes to icosahedral diamondoids

AU - Linnolahti, Mikko

AU - Karttunen, Antti J.

AU - Pakkanen, Tapani A.

PY - 2007/12/13

Y1 - 2007/12/13

N2 - We describe the structural principles of two novel families of cage hydrocarbons: icosahedral fulleranes and diarnondoids. Quantum chemical calculations are performed for the fulleranes and the diamondoids up to C980H980 and C1100H300 in size. The fulleranes are significantly stabilized by partial endo-hydrogenation, resulting in remarkably stable hollow (CH)(n), cages. The structural principles of the icosahedral diamondoids can be derived from multilayered fulleranes. Thermodynamic stabilities of the icosahedral diamondoids are verified by comparisons to crystalline forms of hydrocarbons together with the conventional octahedral diamondoids uP to C969H324. Spectral features of the fulleranes and diamondoids are analyzed from the perspectives of their possible existence in space and structural characterization. The described structural motifs of the fulleranes and diamondoids are expected to aid in identification and characterization of the experimentally known hydrocarbon and diamond nanostructures.

AB - We describe the structural principles of two novel families of cage hydrocarbons: icosahedral fulleranes and diarnondoids. Quantum chemical calculations are performed for the fulleranes and the diamondoids up to C980H980 and C1100H300 in size. The fulleranes are significantly stabilized by partial endo-hydrogenation, resulting in remarkably stable hollow (CH)(n), cages. The structural principles of the icosahedral diamondoids can be derived from multilayered fulleranes. Thermodynamic stabilities of the icosahedral diamondoids are verified by comparisons to crystalline forms of hydrocarbons together with the conventional octahedral diamondoids uP to C969H324. Spectral features of the fulleranes and diamondoids are analyzed from the perspectives of their possible existence in space and structural characterization. The described structural motifs of the fulleranes and diamondoids are expected to aid in identification and characterization of the experimentally known hydrocarbon and diamond nanostructures.

KW - ELECTRONIC-STRUCTURE CALCULATIONS

KW - PASSIVATED SILICON NANOWIRES

KW - DENSITY-FUNCTIONAL THEORY

KW - GAUSSIAN-BASIS SETS

KW - CYCLOHEXAMANTANE C26H30

KW - CARBON CLUSTERS

KW - HARTREE-FOCK

KW - SONOCHEMICAL REACTIONS

KW - NANOCRYSTAL SURFACES

KW - AMBIENT CONDITIONS

U2 - 10.1021/jp076284s

DO - 10.1021/jp076284s

M3 - Article

SN - 1932-7447

VL - 111

SP - 18118

EP - 18126

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 49

ER -

Structural characteristics of hydrocarbon cages: From fulleranes to icosahedral diamondoids

Abstract

Keywords

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