Interior Melting of the C3B16 and C2B14− Clusters Between 1000 K and 2000 K
For bulk three-dimensional materials, it is common for the surface to melt at a slightly lower temperature than the bulk. This is known as surface melting, and is typically due to the fact that there are fewer bonds to surface atoms. However, for small clusters, this picture can change. In recent ye...
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doaj-0fc1e55ce81e45bba637106c5ae993292020-11-24T20:48:26ZengMDPI AGCondensed Matter2410-38962017-11-01243510.3390/condmat2040035condmat2040035Interior Melting of the C3B16 and C2B14− Clusters Between 1000 K and 2000 KLi-Ming Yang0Eric Ganz1Key Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaDepartment of Physics, University of Minnesota, 115 Union St., SE, Minneapolis, MN 55416, USAFor bulk three-dimensional materials, it is common for the surface to melt at a slightly lower temperature than the bulk. This is known as surface melting, and is typically due to the fact that there are fewer bonds to surface atoms. However, for small clusters, this picture can change. In recent years, there have been investigations of the B19 and B19− clusters, which show striking diffusive behavior as they are heated to 1000 K. We wondered what the effect of substituting a few carbon atoms would be on the properties of these small clusters. To this end, we carried out extensive structural searches and molecular dynamics simulations to study the properties of C3B16 and C2B14− at elevated temperatures. The ground state structures and lowest energy isomers for these clusters were determined and calculated. The lowest energy structures are two-dimensional with vacancies inside. The C atoms are located in the outer ring in the ground state. At 1400 K, the outer rim containing the carbon atoms has fixed bonding, while the interior atoms are able to diffuse freely. Therefore, both of these clusters display interior melting at 1400 K. This interior melting is explained by the larger bond strength of the rim atoms. Molecular dynamics simulations at 3000 K showed complete melting and we observed a wide variety of configurations in both clusters.https://www.mdpi.com/2410-3896/2/4/35boron clustersboron-carbon mixed clustersdensity functional theorymelting |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Li-Ming Yang Eric Ganz |
spellingShingle |
Li-Ming Yang Eric Ganz Interior Melting of the C3B16 and C2B14− Clusters Between 1000 K and 2000 K Condensed Matter boron clusters boron-carbon mixed clusters density functional theory melting |
author_facet |
Li-Ming Yang Eric Ganz |
author_sort |
Li-Ming Yang |
title |
Interior Melting of the C3B16 and C2B14− Clusters Between 1000 K and 2000 K |
title_short |
Interior Melting of the C3B16 and C2B14− Clusters Between 1000 K and 2000 K |
title_full |
Interior Melting of the C3B16 and C2B14− Clusters Between 1000 K and 2000 K |
title_fullStr |
Interior Melting of the C3B16 and C2B14− Clusters Between 1000 K and 2000 K |
title_full_unstemmed |
Interior Melting of the C3B16 and C2B14− Clusters Between 1000 K and 2000 K |
title_sort |
interior melting of the c3b16 and c2b14− clusters between 1000 k and 2000 k |
publisher |
MDPI AG |
series |
Condensed Matter |
issn |
2410-3896 |
publishDate |
2017-11-01 |
description |
For bulk three-dimensional materials, it is common for the surface to melt at a slightly lower temperature than the bulk. This is known as surface melting, and is typically due to the fact that there are fewer bonds to surface atoms. However, for small clusters, this picture can change. In recent years, there have been investigations of the B19 and B19− clusters, which show striking diffusive behavior as they are heated to 1000 K. We wondered what the effect of substituting a few carbon atoms would be on the properties of these small clusters. To this end, we carried out extensive structural searches and molecular dynamics simulations to study the properties of C3B16 and C2B14− at elevated temperatures. The ground state structures and lowest energy isomers for these clusters were determined and calculated. The lowest energy structures are two-dimensional with vacancies inside. The C atoms are located in the outer ring in the ground state. At 1400 K, the outer rim containing the carbon atoms has fixed bonding, while the interior atoms are able to diffuse freely. Therefore, both of these clusters display interior melting at 1400 K. This interior melting is explained by the larger bond strength of the rim atoms. Molecular dynamics simulations at 3000 K showed complete melting and we observed a wide variety of configurations in both clusters. |
topic |
boron clusters boron-carbon mixed clusters density functional theory melting |
url |
https://www.mdpi.com/2410-3896/2/4/35 |
work_keys_str_mv |
AT limingyang interiormeltingofthec3b16andc2b14clustersbetween1000kand2000k AT ericganz interiormeltingofthec3b16andc2b14clustersbetween1000kand2000k |
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1716807754859937792 |