Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A first-principles study of the electronic structure and stability of
  Be(BH4)2   Alanates and boranates are studied intensively because of their potential use
as hydrogen storage materials. In this paper we present a first-principles
study of the electronic structure and the energetics of beryllium boranate,
Be(BH4)2. From total energy calculations we show that - in contrast to the
other boranates and alanates - hydrogen desorption directly to the elements is
likely, and is at least competitive with desorption to the elemental hydride
(BeH2). The formation enthalpy of Be(BH4)2 is only -0.12 eV/H2 (at T=0K). This
low value can be rationalized by the participation of all atoms in the covalent
bonding, in contrast to the ionic bonding observed in other boranates. From
calculations of thermodynamic properties at finite temperature we estimate a
decomposition temperature of 162 K at a pressure of 1 bar.

22
The categories of this paper are: chao-dyn
7
The categories of this paper are: hep-th
26
The categories of this paper are: bayes-an
16
The categories of this paper are: stat
27
The categories of this paper are: comp-gas
12
The categories of this paper are: nucl-th
11
The categories of this paper are: hep-lat
30
The categories of this paper are: q-alg
15
The categories of this paper are: nucl-ex
23
The categories of this paper are: solv-int
9
The categories of this paper are: nlin
24
The categories of this paper are: dg-ga
20
The categories of this paper are: acc-phys
6
The categories of this paper are: astro-ph
25
The categories of this paper are: patt-sol
10
The categories of this paper are: q-bio