A density functional study of small Li–B and Li–B–H clusters
In this work we present the results of a detailed theoretical research for the small Li nB m clusters and their hydrogen storage properties by means of density functional theory. All calculations were performed by using Gaussian03 program. For the optimization of the clusters 6-311++G(d,p) basis set...
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Veröffentlicht in: | International journal of hydrogen energy 2009-06, Vol.34 (11), p.4797-4816 |
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description | In this work we present the results of a detailed theoretical research for the small Li
nB
m clusters and their hydrogen storage properties by means of density functional theory. All calculations were performed by using Gaussian03 program. For the optimization of the clusters 6-311++G(d,p) basis set was employed. We have chosen global minimum of B
6 cluster as the starting point and replaced the boron atoms one at a time, in a stepwise manner, with Li atoms. For these new structures we have searched for the stable configurations, and calculated their energies, HOMO–LUMO energy gaps, Raman and infrared data, average boron, and lithium charge distribution, and vibrational frequencies. Our results show that as the number of Li atoms increases, stability of the clusters decreases and they become more reactive. In addition to that, there are significant charge transfers from boron atoms to lithium atoms on average. The hydrogen storage capabilities of the most stable isomers of Li
nB
m and B
6 clusters have also been investigated by the same methods, and the results are compared. The Li
3B
3 has the highest hydrogen storage capacity among the clusters investigated in this study. Furthermore, formation of hydrogen molecules is observed in the vicinity of the clusters, some of which are attached to the Li atoms. In addition, as the number of hydrogen atoms increases, the boron atoms are separated from the other boron atoms, and they form satellite BH
x (x
=
3,4) clusters around the center. These are attached to the system by a bridging bond of a hydrogen or a Li atom. |
doi_str_mv | 10.1016/j.ijhydene.2009.03.051 |
format | Article |
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nB
m clusters and their hydrogen storage properties by means of density functional theory. All calculations were performed by using Gaussian03 program. For the optimization of the clusters 6-311++G(d,p) basis set was employed. We have chosen global minimum of B
6 cluster as the starting point and replaced the boron atoms one at a time, in a stepwise manner, with Li atoms. For these new structures we have searched for the stable configurations, and calculated their energies, HOMO–LUMO energy gaps, Raman and infrared data, average boron, and lithium charge distribution, and vibrational frequencies. Our results show that as the number of Li atoms increases, stability of the clusters decreases and they become more reactive. In addition to that, there are significant charge transfers from boron atoms to lithium atoms on average. The hydrogen storage capabilities of the most stable isomers of Li
nB
m and B
6 clusters have also been investigated by the same methods, and the results are compared. The Li
3B
3 has the highest hydrogen storage capacity among the clusters investigated in this study. Furthermore, formation of hydrogen molecules is observed in the vicinity of the clusters, some of which are attached to the Li atoms. In addition, as the number of hydrogen atoms increases, the boron atoms are separated from the other boron atoms, and they form satellite BH
x (x
=
3,4) clusters around the center. These are attached to the system by a bridging bond of a hydrogen or a Li atom.</description><identifier>ISSN: 0360-3199</identifier><identifier>EISSN: 1879-3487</identifier><identifier>DOI: 10.1016/j.ijhydene.2009.03.051</identifier><identifier>CODEN: IJHEDX</identifier><language>eng</language><publisher>Kidlington: Elsevier Ltd</publisher><subject>Alternative fuels. Production and utilization ; Applied sciences ; Atomic properties ; Boron ; Cluster ; Clusters ; Density ; DFT ; Energy ; Energy gap ; Exact sciences and technology ; Fuels ; Gaussian03 ; Hydrogen ; Hydrogen energy ; Hydrogen storage ; LiB ; Lithium ; Mathematical analysis</subject><ispartof>International journal of hydrogen energy, 2009-06, Vol.34 (11), p.4797-4816</ispartof><rights>2009 International Association for Hydrogen Energy</rights><rights>2009 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c374t-4a8c3f6a743d42c02d9f67272fb770d08597ceceb5b8a85bbe7eae1b3c71227c3</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.ijhydene.2009.03.051$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=21699341$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Yildirim, E.K.</creatorcontrib><creatorcontrib>Güvenç, Z.B.</creatorcontrib><title>A density functional study of small Li–B and Li–B–H clusters</title><title>International journal of hydrogen energy</title><description>In this work we present the results of a detailed theoretical research for the small Li
nB
m clusters and their hydrogen storage properties by means of density functional theory. All calculations were performed by using Gaussian03 program. For the optimization of the clusters 6-311++G(d,p) basis set was employed. We have chosen global minimum of B
6 cluster as the starting point and replaced the boron atoms one at a time, in a stepwise manner, with Li atoms. For these new structures we have searched for the stable configurations, and calculated their energies, HOMO–LUMO energy gaps, Raman and infrared data, average boron, and lithium charge distribution, and vibrational frequencies. Our results show that as the number of Li atoms increases, stability of the clusters decreases and they become more reactive. In addition to that, there are significant charge transfers from boron atoms to lithium atoms on average. The hydrogen storage capabilities of the most stable isomers of Li
nB
m and B
6 clusters have also been investigated by the same methods, and the results are compared. The Li
3B
3 has the highest hydrogen storage capacity among the clusters investigated in this study. Furthermore, formation of hydrogen molecules is observed in the vicinity of the clusters, some of which are attached to the Li atoms. In addition, as the number of hydrogen atoms increases, the boron atoms are separated from the other boron atoms, and they form satellite BH
x (x
=
3,4) clusters around the center. These are attached to the system by a bridging bond of a hydrogen or a Li atom.</description><subject>Alternative fuels. Production and utilization</subject><subject>Applied sciences</subject><subject>Atomic properties</subject><subject>Boron</subject><subject>Cluster</subject><subject>Clusters</subject><subject>Density</subject><subject>DFT</subject><subject>Energy</subject><subject>Energy gap</subject><subject>Exact sciences and technology</subject><subject>Fuels</subject><subject>Gaussian03</subject><subject>Hydrogen</subject><subject>Hydrogen energy</subject><subject>Hydrogen storage</subject><subject>LiB</subject><subject>Lithium</subject><subject>Mathematical analysis</subject><issn>0360-3199</issn><issn>1879-3487</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><recordid>eNqFkL1OwzAQxy0EEqXwCigLYkrwRxLHGy0CilSJBWbLcc7CkZsUO0HKxjvwhjwJrlpYGU53w_9D90PokuCMYFLetJlt36YGOsgoxiLDLMMFOUIzUnGRsrzix2iGWYlTRoQ4RWchtBgTjnMxQ8tFEp3BDlNixk4Ptu-US8IwNlPSmyRslHPJ2n5_fi0T1TWHM84q0W4MA_hwjk6McgEuDnuOXh_uX-5W6fr58elusU414_mQ5qrSzJSK56zJqca0EabklFNTc44bXBWCa9BQF3WlqqKugYMCUjPNCaVcszm63uduff8-QhjkxgYNzqkO-jFIEWHwGMOjstwrte9D8GDk1tuN8pMkWO6YyVb-MpM7ZhIzGZlF49WhQgWtnPGq0zb8uSkphWD5Tne710H898OCl0Fb6DQ01oMeZNPb_6p-AFZgh8c</recordid><startdate>20090601</startdate><enddate>20090601</enddate><creator>Yildirim, E.K.</creator><creator>Güvenç, Z.B.</creator><general>Elsevier Ltd</general><general>Elsevier</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SP</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20090601</creationdate><title>A density functional study of small Li–B and Li–B–H clusters</title><author>Yildirim, E.K. ; Güvenç, Z.B.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c374t-4a8c3f6a743d42c02d9f67272fb770d08597ceceb5b8a85bbe7eae1b3c71227c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>Alternative fuels. Production and utilization</topic><topic>Applied sciences</topic><topic>Atomic properties</topic><topic>Boron</topic><topic>Cluster</topic><topic>Clusters</topic><topic>Density</topic><topic>DFT</topic><topic>Energy</topic><topic>Energy gap</topic><topic>Exact sciences and technology</topic><topic>Fuels</topic><topic>Gaussian03</topic><topic>Hydrogen</topic><topic>Hydrogen energy</topic><topic>Hydrogen storage</topic><topic>LiB</topic><topic>Lithium</topic><topic>Mathematical analysis</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Yildirim, E.K.</creatorcontrib><creatorcontrib>Güvenç, Z.B.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Electronics & Communications Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>International journal of hydrogen energy</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Yildirim, E.K.</au><au>Güvenç, Z.B.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A density functional study of small Li–B and Li–B–H clusters</atitle><jtitle>International journal of hydrogen energy</jtitle><date>2009-06-01</date><risdate>2009</risdate><volume>34</volume><issue>11</issue><spage>4797</spage><epage>4816</epage><pages>4797-4816</pages><issn>0360-3199</issn><eissn>1879-3487</eissn><coden>IJHEDX</coden><abstract>In this work we present the results of a detailed theoretical research for the small Li
nB
m clusters and their hydrogen storage properties by means of density functional theory. All calculations were performed by using Gaussian03 program. For the optimization of the clusters 6-311++G(d,p) basis set was employed. We have chosen global minimum of B
6 cluster as the starting point and replaced the boron atoms one at a time, in a stepwise manner, with Li atoms. For these new structures we have searched for the stable configurations, and calculated their energies, HOMO–LUMO energy gaps, Raman and infrared data, average boron, and lithium charge distribution, and vibrational frequencies. Our results show that as the number of Li atoms increases, stability of the clusters decreases and they become more reactive. In addition to that, there are significant charge transfers from boron atoms to lithium atoms on average. The hydrogen storage capabilities of the most stable isomers of Li
nB
m and B
6 clusters have also been investigated by the same methods, and the results are compared. The Li
3B
3 has the highest hydrogen storage capacity among the clusters investigated in this study. Furthermore, formation of hydrogen molecules is observed in the vicinity of the clusters, some of which are attached to the Li atoms. In addition, as the number of hydrogen atoms increases, the boron atoms are separated from the other boron atoms, and they form satellite BH
x (x
=
3,4) clusters around the center. These are attached to the system by a bridging bond of a hydrogen or a Li atom.</abstract><cop>Kidlington</cop><pub>Elsevier Ltd</pub><doi>10.1016/j.ijhydene.2009.03.051</doi><tpages>20</tpages></addata></record> |
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source | ScienceDirect |
subjects | Alternative fuels. Production and utilization Applied sciences Atomic properties Boron Cluster Clusters Density DFT Energy Energy gap Exact sciences and technology Fuels Gaussian03 Hydrogen Hydrogen energy Hydrogen storage LiB Lithium Mathematical analysis |
title | A density functional study of small Li–B and Li–B–H clusters |
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