Dynamical simulations
of molecules and materials have been the
route to understand the rearrangement of atoms within them at different
temperatures. Born–Oppenheimer molecular dynamical simulations
have further helped to comprehend the reaction dynamics at various
finite temperatures. We take a case study of Si6B and Si5B clusters and demonstrate that their finite-temperature behavior
is rather mapped to the potential energy surface. The study further
brings forth the fact that an accurate description of the dynamics
is rather coupled with the accuracy of the method in defining the
potential energy surface. A more precise potential energy surface
generated through the coupled cluster method is finally used to identify
the most accurate description of the potential energy surface and
the interconnected finite-temperature behavior.
As of today, the Si–Be bond remains underexplored
in the
literature, and therefore its anomalous behavior continues to be an
unsolved puzzle to date. Therefore, the present study aims at evaluating
the integrity of an unprecedented Si–Be bond within quantum
confinement. To accomplish this, first-principles-based calculation
are performed on Be-doped silicon clusters with atomic sizes 6, 7,
and 10. Silicon clusters are sequentially doped with one, two, and
three Be atoms, and their thermal response is registered in the temperature
range of 200–1500 K, which discloses several research findings.
During the course of the simulations, the clusters face various thermal
events such as solid cluster phase, rapid structural metamorphosis,
and fragmentation. Si–Be nanoalloy clusters are noted to be
thermally stable at lower temperatures (200–700 K); however,
they begins to disintegrate earlier at a temperature as low as 800
K. This lower stability is attributed to the weak nature of Si and
Be heteroatomic interactions, which is corroborated from the structural
and electronic property analysis of the doped clusters. In addition
to this, the performance of Be-doped clusters at finite temperatures
is also compared with the thermal response of two other popular systems,
viz., C- and B-doped silicon clusters.
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