Atomic clusters, consisting of a few to a few thousand atoms, have emerged over the past 40
years as the ultimate nanoparticles, whose structure and properties can be controlled one …

Due to the unique physical and chemical properties of fullerene (C 60) molecules,
micro/nanostructures of fullerene molecules have exhibited great potential in the field of …

In recent times, transformer networks have achieved state-of-the-art performance in a wide
range of natural language processing tasks. Here we present a workflow based on the fine …

The correct band gaps of semiconductors are highly desirable for their effective use in
optoelectronic and other photonic devices. However, the experimental and theoretical …

In this work adsorption of CO 2 on P-doped fullerene is explored through density functional
theory in the presence and absence of an electric field. The calculated adsorption energy …

Reliable monitoring of toxic and pollutant gases is a prime concern of the technological and
scientific communities, simulated by the terrible environmental pollution crisis. Herein, we …

The electronic structure, specific heat, and thermal conductivity of silicon embedded in a
monolayer graphene nanosheet are studied using Density Functional Theory. Two different …

Antiferromagnetic (AFM) and high ferroelectric (FE) orderings coexist in the pristine BiFeO 3.
However, its performance is suppressed by complex FE switching originated from its R3c …

Recently synthesized two-dimensional (2D) monolayer quasi-hexagonal-phase fullerene
(qHPC60) demonstrates excellent thermodynamic stability. Within this monolayer, each …

We perform the many-body Bethe-Salpeter equation eigenstates based sum-over-states
calculations for the linear and nonlinear optical properties of solid C 60 fullerene. Excitonic …