Published October 31, 2014 | Version v1
Journal article Metadata-only

Density functional theory study of neutral and singly-charged (NaBH4)n (n = 1–6) nanoclusters

Creators

  • 1. State Key Laboratory of Organic–Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029 (China)
  • 2. Ping Xiang Sports School, Jiangxi 337000 (China)

Description

Highlights: • Structures of (NaBH4)n (n = 1–6) clusters are optimized by DFT calculation. • The Kubas interaction is observed in each cationic cluster. • Hydrogen molecule interacts with attached boron atom by Kubas interaction. • Cationic NaBH4 nanoclusters exhibit more easily H2 desorption. - Abstract: We report the global minimum structures of (NaBH4)n (n = 1–6) clusters by combining the particle swarm optimization algorithm with density functional theory. A newly formed hydrogen molecule is observed in each cationic structure, and the H2 interacts with adjacent boron atom by Kubas interaction. The results of localized orbital locator and natural bond orbital analysis reveal that the hydrogen molecule interacts with attached boron atom by the σ-bond and σ∗-antibond of H2 in [NaBH4]n+ (n = 1, 2, 3 and 5), and the σ∗-antibond dominates this interaction in [NaBH4]4+ and [NaBH4]6+. The desorption energy of the hydrogen molecule is relatively small for [NaBH4]+ (1.05 eV), [NaBH4]2+ (0.99 eV) and [NaBH4]3+ (0.97 eV). It is also found that the negative desorption energy of the [NaBH4]4+ (−0.26 eV), [NaBH4]5+ (−0.26 eV) and [NaBH4]6+ (−0.54 eV) shows that the hydrogen molecule can be released easily

Availability note (English)

Available from http://dx.doi.org/10.1016/j.chemphys.2014.08.008

Additional details

Identifiers

DOI
10.1016/j.chemphys.2014.08.008;
PII
S0301-0104(14)00236-5;

Publishing Information

Journal Title
Chemical Physics
Journal Volume
443
Journal Page Range
p. 45-52
ISSN
0301-0104
CODEN
CMPHC2

INIS

Country of Publication
Netherlands
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
46125016
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ATOMS; BOROHYDRIDES; BORON HYDRIDES; DENSITY FUNCTIONAL METHOD; DESORPTION; EV RANGE; MOLECULAR CLUSTERS; MOLECULAR IONS; MOLECULES; NANOSTRUCTURES; NITROGEN IONS; SODIUM COMPOUNDS
Descriptors DEC
ALKALI METAL COMPOUNDS; BORON COMPOUNDS; CALCULATION METHODS; CHARGED PARTICLES; ENERGY RANGE; HYDRIDES; HYDROGEN COMPOUNDS; IONS; SORPTION; VARIATIONAL METHODS

Optional Information

Copyright
Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.