Abstract Recently, the State Key Laboratory of Superhard Materials at Jilin University achieved significant breakthroughs in the development of a "novel method for surface reconstruction and self-assembly of carbon nanotube arrays on diamond surfaces." The findings were published on April 16, 2014, in *Nature Communications*. This research was supported by several key funding sources, including the National Natural Science Foundation of China's Outstanding Youth Fund, the Surface and Key Funds, the 973 Program under the Ministry of Science and Technology, and the Education Minister Jiang Scholar Research Program. 
The study was led by Dr. Lu Shaohua, Dr. Wang Yanchao, Dr. Liu Hanyu, and Professor Ma Yuming from Jilin University, along with Dr. Miao Maosheng from the Beijing Computing Science Center and the University of California. The team developed an innovative simulation approach to study surface reconstruction, which enabled the formation of a self-assembled carbon nanotube array on diamond surfaces. Their findings suggest that such structures can serve not only as substrates for device integration but also as essential components in functional devices. This research paves the way for the seamless integration of diamond and carbon nanotubes, offering new possibilities for the advancement of diamond-based semiconductor technologies.
The research group employed a multi-objective group intelligence optimization algorithm, incorporating two-dimensional space group structure constraints and electronic counting rules. This led to the creation of a novel global surface reconstruction simulation method, capable of intelligent structural search without relying on pre-existing surface models. Dr. Lu Shaohua and Dr. Wang Yanchao integrated this method into a program module within the CALYPSO structure prediction software package, developed by Professor Ma Yuming’s team.
Applying the newly developed CALYPSO method to the diamond (100) surface, the team unexpectedly discovered a new type of self-assembled carbon nanotube array, resembling an ordered arrangement of carbon nanoparticles. These nanotubes are strongly bonded to the diamond (100) surface. Under normal conditions, the structure is similar to traditional dimer reconstructions, but under high temperature or compressive stress, the carbon nanotube array becomes more stable. This hybrid structure combines the high thermal conductivity of diamond with the excellent carrier mobility of carbon nanotubes, offering exceptional thermal stability and self-assembly properties. (Source: State Key Laboratory of Superhard Materials, Jilin University)
The study was led by Dr. Lu Shaohua, Dr. Wang Yanchao, Dr. Liu Hanyu, and Professor Ma Yuming from Jilin University, along with Dr. Miao Maosheng from the Beijing Computing Science Center and the University of California. The team developed an innovative simulation approach to study surface reconstruction, which enabled the formation of a self-assembled carbon nanotube array on diamond surfaces. Their findings suggest that such structures can serve not only as substrates for device integration but also as essential components in functional devices. This research paves the way for the seamless integration of diamond and carbon nanotubes, offering new possibilities for the advancement of diamond-based semiconductor technologies.
The research group employed a multi-objective group intelligence optimization algorithm, incorporating two-dimensional space group structure constraints and electronic counting rules. This led to the creation of a novel global surface reconstruction simulation method, capable of intelligent structural search without relying on pre-existing surface models. Dr. Lu Shaohua and Dr. Wang Yanchao integrated this method into a program module within the CALYPSO structure prediction software package, developed by Professor Ma Yuming’s team.
Applying the newly developed CALYPSO method to the diamond (100) surface, the team unexpectedly discovered a new type of self-assembled carbon nanotube array, resembling an ordered arrangement of carbon nanoparticles. These nanotubes are strongly bonded to the diamond (100) surface. Under normal conditions, the structure is similar to traditional dimer reconstructions, but under high temperature or compressive stress, the carbon nanotube array becomes more stable. This hybrid structure combines the high thermal conductivity of diamond with the excellent carrier mobility of carbon nanotubes, offering exceptional thermal stability and self-assembly properties. (Source: State Key Laboratory of Superhard Materials, Jilin University)
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