RT info:eu-repo/semantics/article
T1 Hydrogen quenches the size effects in carbon clusters
A1 Martínez, Jose Luís
A1 Alonso Martín, Julio Alfonso
K1 Carbon clusters
K1 Grupos de Carbono
K1 Hydrogen
K1 Hidrógeno
K1 Chemical interactions
K1 Interacciones químicas
AB A characteristic fingerprint of atomic clusters is that their properties can vary in a non-smooth way with the cluster size N. This is illustrated herein by studying the cluster size dependence of several properties of neutral CN and cationic C+N carbon clusters: C–C bond lengths, cluster structure, intrinsic cluster stability, ionization energy, and spatial distribution of the reactivity index for charge exchange with electrophiles. Nonetheless, clusters can lose the size dependence of their properties by interaction with other chemical species, which is rationalized in this study by analyzing carbon clusters fully saturated with hydrogen to form linear alkanes, CNH2N+2. In all cases, the lowest energy structures are zigzagging linear chains, the variations of C–C bond lengths and Image ID:c9cp01114e-t1.gif angles with alkane size are very minor and smooth, the stability function shows practically no structure as a function of the alkane size, the ionization energies just decrease smoothly with alkane size, and the spatial distribution of the reactivity index is analogous and highly delocalized in all the alkanes. In summary, the interaction of carbon clusters with hydrogen to form alkanes quenches all the size-dependent features that the carbon clusters originally owned. The arrival at the quenching of the size effects follows an involved path. In each CNHn family with fixed N, the values of the properties of the molecules like the ionization potential, the electron affinity, and others show sizable oscillations as the number of hydrogen atoms grows from the pure carbon cluster to the alkane.
PB Royal Society of Chemistry
SN 1463-9084
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/36078
UL http://uvadoc.uva.es/handle/10324/36078
LA eng
NO Physical Chemistry Chemical Physics, 2019, vol. 20. p. 1-9
NO Producción Científica
DS UVaDOC
RD 28-abr-2024