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Nucleation of Boron-Nitrogen on Transition Metal Surface: A First-Principles Investigation
Erjun Kan
Author NameAffiliationE-mail
Erjun Kan Nanjing University of Science and Technology ekan@njust.edu.cn 
Abstract:
Boron Nitrogen (BN) monolayer have attracted considerable attention because of their successful incorporation with graphene based nanodevices. However, many important aspects of the growth mechanisms are still not well explored. Using density functional theory (DFT) calculations, we found that Cu(111) surface is more suitable to be used as a substrate to growth BN monolayer, compared with Ni(111) surface. Moreover, we explored that one-dimensional (1D) BN chain configuration is dominant to the two-dimensional (2D) BN ring formation from one pair to five BN pairs deposited on Cu(111) surface. Energetically stable structure transformation of BN monolayer from 1D BN chain to 2D BN ring occur when the number of pairs n > 5. It is staggering that, as the number of BN-pairs increase the energetically stable structures achieve. These findings serve as new insights for better control of BN monolayer growth.
Key words:  Growth mechanisms, Density functional theory, BN monolayer
FundProject:
Nucleation of Boron-Nitrogen on Transition Metal Surface: A First-Principles Investigation
KEJ
摘要:
Boron Nitrogen (BN) monolayer have attracted considerable attention because of their successful incorporation with graphene based nanodevices. However, many important aspects of the growth mechanisms are still not well explored. Using density functional theory (DFT) calculations, we found that Cu(111) surface is more suitable to be used as a substrate to growth BN monolayer, compared with Ni(111) surface. Moreover, we explored that one-dimensional (1D) BN chain configuration is dominant to the two-dimensional (2D) BN ring formation from one pair to five BN pairs deposited on Cu(111) surface. Energetically stable structure transformation of BN monolayer from 1D BN chain to 2D BN ring occur when the number of pairs n > 5. It is staggering that, as the number of BN-pairs increase the energetically stable structures achieve. These findings serve as new insights for better control of BN monolayer growth.
关键词:  Growth mechanisms, Density functional theory, BN monolayer
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