title: Self-assembled ultrathin nanotubes on diamond (100) surface.
abstract: Surfaces of semiconductors are crucially important for electronics, especially when the devices are reduced to the nanoscale. However, surface structures are often elusive, impeding greatly the engineering of devices. Here we develop an efficient method that can automatically explore the surface structures using structure swarm intelligence. Its application to a simple diamond (100) surface reveals an unexpected surface reconstruction featuring self-assembled carbon nanotubes arrays. Such a surface is energetically competitive with the known dimer structure under normal conditions, but it becomes more favourable under a small compressive strain or at high temperatures. The intriguing covalent bonding between neighbouring tubes creates a unique feature of carrier kinetics (that is, one dimensionality of hole states, while two dimensionality of electron states) that could lead to novel design of superior electronics. Our findings highlight that the surface plays vital roles in the fabrication of nanodevices by being a functional part of them.
authors.affiliation: 1] State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China [2] Beijing Computational Science Research Center, Beijing 10084, China.
authors.forename: Shaohua
authors.initials: S
authors.lastname: Lu
authors.affiliation: State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China.
authors.forename: Yanchao
authors.initials: Y
authors.lastname: Wang
authors.affiliation: State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China.
authors.forename: Hanyu
authors.initials: H
authors.lastname: Liu
authors.affiliation: 1] Beijing Computational Science Research Center, Beijing 10084, China [2] Materials Research Laboratory, University of California, Santa Barbara, 93106-5050 California, USA.
authors.forename: Mao-sheng
authors.initials: MS
authors.lastname: Miao
authors.affiliation: State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China.
authors.forename: Yanming
authors.initials: Y
authors.lastname: Ma