title: Planar tetracoordinate carbon species CLi3E with 12-valence-electrons.
abstract: We exhibit theoretically a series of 12-valence-electron pentaatomic species CLi3E (E = N, P, As, Sb, Bi) and CLi3E(+) (E = O, S, Se, Te, Po). The analyses of potential energy surfaces indicate that the C2v structures with a planar tetracoordinate carbon are the global minimum in these species except for E = N, P. A localized C[double bond, length as m-dash]E double bond is found in the planar tetracoordinate carbon species. The molecular orbitals and the valence populations reveal that the C[double bond, length as m-dash]E double bonds in CLi3E are different from those in CLi3E(+). The thermodynamic and kinetic calculations show that some of the planar tetracoordinate carbon species are stable and are likely to exist in the gas phase.
authors.affiliation: School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 130022, People's Republic of China. houjh163@163.com.
authors.forename: Jiayi
authors.initials: J
authors.lastname: Guo
authors.affiliation: School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 130022, People's Republic of China. houjh163@163.com.
authors.forename: Haoyu
authors.initials: H
authors.lastname: Chai
authors.affiliation: School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 130022, People's Republic of China. houjh163@163.com.
authors.forename: Qian
authors.initials: Q
authors.lastname: Duan
authors.affiliation: School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 130022, People's Republic of China. houjh163@163.com.
authors.forename: Jieming
authors.initials: J
authors.lastname: Qin
authors.affiliation: School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 130022, People's Republic of China. houjh163@163.com.
authors.forename: Xiande
authors.initials: X
authors.lastname: Shen
authors.affiliation: School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 130022, People's Republic of China. houjh163@163.com.
authors.forename: Dayong
authors.initials: D
authors.lastname: Jiang
authors.affiliation: School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 130022, People's Republic of China. houjh163@163.com.
authors.forename: Jianhua
authors.initials: J
authors.lastname: Hou
authors.affiliation: Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, People's Republic of China.
authors.forename: Bing
authors.initials: B
authors.lastname: Yan
authors.affiliation: Institute of Theoretical Chemistry, Jilin University, Changchun 130012, People's Republic of China.
authors.forename: Zhiru
authors.initials: Z
authors.lastname: Li
authors.affiliation: Center for Computational Quantum Chemistry, South China Normal University, Guangzhou 510631, People's Republic of China. gu@scnu.edu.cn qsli@scnu.edu.cn.
authors.forename: Fenglong
authors.initials: F
authors.lastname: Gu
authors.affiliation: Center for Computational Quantum Chemistry, South China Normal University, Guangzhou 510631, People's Republic of China. gu@scnu.edu.cn qsli@scnu.edu.cn.
authors.forename: Qianshu
authors.initials: Q
authors.lastname: Li