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We run 30 trajectories 200 ps in length, where N atoms are supplied around the target cluster, which is initially an amorphous B36<\/jats:sub> cluster. Most of the incident N atoms are promptly incorporated into the target cluster to form B\u2010N\u2010B bridges or NB3<\/jats:sub> pyramidal local substructures. BN fullerene formation is initiated by alternating BN ring condensation. Spontaneous atomic rearrangement and N2<\/jats:sub> dissociation lead to the construction of an sp2<\/jats:sup> single\u2010shelled structure, during which the BN cluster undergoes a transition from a liquid\u2010like to a solid\u2010like state. Continual atomic rearrangement and sporadic N2<\/jats:sub> dissociation decrease the number of defective rings in the BN cluster and increase the number of six\u2010membered rings, forming a more regular shell structure. The number of four\u2010membered rings tends to remain constant, and contributes to more ordered isolated\u2010tetragon\u2010rule ring placement. \u00a9 2016 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.24287","type":"journal-article","created":{"date-parts":[[2016,1,10]],"date-time":"2016-01-10T15:14:32Z","timestamp":1452438872000},"page":"886-895","source":"Crossref","is-referenced-by-count":11,"title":["Possible mechanism of BN fullerene formation from a boron cluster: Density\u2010functional tight\u2010binding molecular dynamics simulations"],"prefix":"10.1002","volume":"37","author":[{"given":"Y.","family":"Ohta","sequence":"first","affiliation":[{"name":"Department of Chemistry, Faculty of Science Nara Women's University Kitauoya\u2010nishi\u2010Machi Nara 630\u20108506 Japan"}]}],"member":"311","published-online":{"date-parts":[[2016,1,8]]},"reference":[{"key":"e_1_2_6_1_1","doi-asserted-by":"publisher","DOI":"10.1038\/318162a0"},{"key":"e_1_2_6_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/354056a0"},{"key":"e_1_2_6_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/364737d0"},{"key":"e_1_2_6_4_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.122475"},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.1007\/s003390050745"},{"key":"e_1_2_6_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp510387h"},{"key":"e_1_2_6_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/nn8001455"},{"key":"e_1_2_6_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2014.05.043"},{"key":"e_1_2_6_9_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10876-015-0849-y"},{"key":"e_1_2_6_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(93)80040-V"},{"key":"e_1_2_6_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(97)00214-5"},{"key":"e_1_2_6_12_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.80.1666"},{"key":"e_1_2_6_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.physb.2004.06.007"},{"key":"e_1_2_6_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0038-1098(02)00188-6"},{"key":"e_1_2_6_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja076135n"},{"key":"e_1_2_6_16_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.55.2471"},{"key":"e_1_2_6_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(94)00939-2"},{"key":"e_1_2_6_18_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.480037"},{"key":"e_1_2_6_19_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.52.11492"},{"key":"e_1_2_6_20_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-461X(1996)58:2<185::AID-QUA7>3.0.CO;2-U"},{"key":"e_1_2_6_21_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.58.7260"},{"key":"e_1_2_6_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/nl034739t"},{"key":"e_1_2_6_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/nl034023y"},{"key":"e_1_2_6_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/nn8001906"},{"key":"e_1_2_6_25_1","doi-asserted-by":"crossref","first-page":"1270","DOI":"10.1016\/j.carbon.2009.01.003","volume":"47","author":"Ohta Y.","year":"2009","journal-title":"Carbon"},{"key":"e_1_2_6_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/nn900784f"},{"key":"e_1_2_6_27_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.carbon.2013.11.003"},{"key":"e_1_2_6_28_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(98)01265-2"},{"key":"e_1_2_6_29_1","first-page":"094104\/094101","volume":"75","author":"Zobelli A.","year":"2007","journal-title":"Phys. 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