Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Structure and electronic properties of transition-metal/Mg bimetallic
  clusters at realistic temperatures and oxygen partial pressures   Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$
clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and
partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the
{\em ab initio} atomistic thermodynamics approach. The low-energy isomers of
the different clusters are identified using a massively parallel cascade
genetic algorithm at the hybrid density-functional level of theory. On
analyzing a large set of data, we find that the fundamental gap E$_\textrm{g}$
of the thermodynamically stable clusters are strongly affected by the presence
of Mg-coordinated O$_2$ moieties. In contrast, the nature of the transition
metal does not play a significant role in determining E$_\textrm{g}$. Using
E$_\textrm{g}$ of a cluster as a descriptor of its redox properties, our
finding is against the conventional belief that the transition metal plays the
key role in determining the electronic and therefore chemical properties of the
clusters. High reactivity may be correlated more strongly with oxygen content
in the cluster than with any specific TM type.

27
The categories of this paper are: comp-gas
14
The categories of this paper are: math-ph
33
The categories of this paper are: plasm-ph
29
The categories of this paper are: funct-an
19
The categories of this paper are: eess
35
The categories of this paper are: mtrl-th
37
The categories of this paper are: supr-con
26
The categories of this paper are: bayes-an
15
The categories of this paper are: nucl-ex
34
The categories of this paper are: chem-ph
25
The categories of this paper are: patt-sol
16
The categories of this paper are: stat
24
The categories of this paper are: dg-ga
6
The categories of this paper are: astro-ph
36
The categories of this paper are: cmp-lg
7
The categories of this paper are: hep-th