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Title: “W-X-M” transformations in isomerization of B{sub 39}{sup −} borospherenes

Abstract

The Stone-Wales transformation plays an important role in the isomerization of fullerenes and graphenic systems. The continuous conversions between neighboring six- and seven-membered rings in the borospherene (all-boron fullerene) B{sub 40} had been discovered (Martínez-Guajardo et al. Sci. Rep. 5, 11287 (2015)). In the first axially chiral borospherenes C{sub 3} B{sub 39}{sup −} and C{sub 2} B{sub 39}{sup −}, we identify three active boron atoms which are located at the center of three alternative sites involving five boron atoms denoted as “W”, “X”, and “M”, respectively. The concerted movements of these active boron atoms and their close neighbors between neighboring six- and seven-membered rings define the “W-X-M” transformation of borospherenes. Extensive first-principles molecular dynamics simulations and quadratic synchronous transit transition-state searches indicate that, via three transition states (TS1, TS2, and TS3) and two intermediate species (M1 and M2), the three-step “W-X-M” transformations convert the C{sub 3} B{sub 39}{sup −} global minimum into its C{sub 2} isomer at room temperature (300 K) and vice versa. The maximum barriers are only 3.89 kcal/mol from C{sub 3} to C{sub 2} B{sub 39}{sup −} and 2.1 kcal/mol from C{sub 2} to C{sub 3} B{sub 39}{sup −}, rendering dynamic fluxionalities to these borospherenes. Therefore, themore » “W-X-M” transformation plays an important role in the borospherenes and borospherene-based nanostructures.« less

Authors:
; ; ; ;  [1]
  1. Key Laboratory of Materials for Energy Conversion and Storage of Shanxi Province, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China)
Publication Date:
OSTI Identifier:
22611534
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 6; Journal Issue: 6; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; ATOMS; BORON; CHIRALITY; CONVERSION; DIFFUSION BARRIERS; FULLERENES; GRAPHENE; ISOMERIZATION; ISOMERS; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; SIMULATION; TEMPERATURE RANGE 0273-0400 K; TRANSFORMATIONS

Citation Formats

Gao, Ting-Ting, Chen, Qiang, Mu, Yue-Wen, Lu, Haigang, E-mail: luhg@sxu.edu.cn, E-mail: lisidian@sxu.edu.cn, and Li, Si-Dian, E-mail: luhg@sxu.edu.cn, E-mail: lisidian@sxu.edu.cn. “W-X-M” transformations in isomerization of B{sub 39}{sup −} borospherenes. United States: N. p., 2016. Web. doi:10.1063/1.4954030.
Gao, Ting-Ting, Chen, Qiang, Mu, Yue-Wen, Lu, Haigang, E-mail: luhg@sxu.edu.cn, E-mail: lisidian@sxu.edu.cn, & Li, Si-Dian, E-mail: luhg@sxu.edu.cn, E-mail: lisidian@sxu.edu.cn. “W-X-M” transformations in isomerization of B{sub 39}{sup −} borospherenes. United States. doi:10.1063/1.4954030.
Gao, Ting-Ting, Chen, Qiang, Mu, Yue-Wen, Lu, Haigang, E-mail: luhg@sxu.edu.cn, E-mail: lisidian@sxu.edu.cn, and Li, Si-Dian, E-mail: luhg@sxu.edu.cn, E-mail: lisidian@sxu.edu.cn. Wed . "“W-X-M” transformations in isomerization of B{sub 39}{sup −} borospherenes". United States. doi:10.1063/1.4954030.
@article{osti_22611534,
title = {“W-X-M” transformations in isomerization of B{sub 39}{sup −} borospherenes},
author = {Gao, Ting-Ting and Chen, Qiang and Mu, Yue-Wen and Lu, Haigang, E-mail: luhg@sxu.edu.cn, E-mail: lisidian@sxu.edu.cn and Li, Si-Dian, E-mail: luhg@sxu.edu.cn, E-mail: lisidian@sxu.edu.cn},
abstractNote = {The Stone-Wales transformation plays an important role in the isomerization of fullerenes and graphenic systems. The continuous conversions between neighboring six- and seven-membered rings in the borospherene (all-boron fullerene) B{sub 40} had been discovered (Martínez-Guajardo et al. Sci. Rep. 5, 11287 (2015)). In the first axially chiral borospherenes C{sub 3} B{sub 39}{sup −} and C{sub 2} B{sub 39}{sup −}, we identify three active boron atoms which are located at the center of three alternative sites involving five boron atoms denoted as “W”, “X”, and “M”, respectively. The concerted movements of these active boron atoms and their close neighbors between neighboring six- and seven-membered rings define the “W-X-M” transformation of borospherenes. Extensive first-principles molecular dynamics simulations and quadratic synchronous transit transition-state searches indicate that, via three transition states (TS1, TS2, and TS3) and two intermediate species (M1 and M2), the three-step “W-X-M” transformations convert the C{sub 3} B{sub 39}{sup −} global minimum into its C{sub 2} isomer at room temperature (300 K) and vice versa. The maximum barriers are only 3.89 kcal/mol from C{sub 3} to C{sub 2} B{sub 39}{sup −} and 2.1 kcal/mol from C{sub 2} to C{sub 3} B{sub 39}{sup −}, rendering dynamic fluxionalities to these borospherenes. Therefore, the “W-X-M” transformation plays an important role in the borospherenes and borospherene-based nanostructures.},
doi = {10.1063/1.4954030},
journal = {AIP Advances},
number = 6,
volume = 6,
place = {United States},
year = {Wed Jun 15 00:00:00 EDT 2016},
month = {Wed Jun 15 00:00:00 EDT 2016}
}