title: Endohedral Ca@B38: stabilization of a B38(2-) borospherene dianion by metal encapsulation.
abstract: Based on extensive global-minimum searches and first-principles electronic structure calculations, we present the viability of an endohedral metalloborospherene Cs Ca@B38 () which contains a Cs B38(2-) () dianion composed of interwoven boron double chains with a σ + π double delocalization bonding pattern, extending the Bn(q) (q = n - 40) borospherene family from n = 39-42 to n = 38. Transition metal endohedral complexes Cs M@B38 (M = Sc, Y, Ti) (, , ) based on Cs B38(2-) () are also predicted.
authors.affiliation: Institute of Materials Science and Department of Chemistry, Xinzhou Teachers' University, Xinzhou 034000, China. rgm_xztc@126.com and Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. hj.zhai@sxu.edu.cn lisidian@sxu.edu.cn.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Chen
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. hj.zhai@sxu.edu.cn lisidian@sxu.edu.cn.
authors.forename: Hai-Ru
authors.initials: HR
authors.lastname: Li
authors.affiliation: Institute of Materials Science and Department of Chemistry, Xinzhou Teachers' University, Xinzhou 034000, China. rgm_xztc@126.com.
authors.forename: Chang-Qing
authors.initials: CQ
authors.lastname: Miao
authors.affiliation: Institute of Materials Science and Department of Chemistry, Xinzhou Teachers' University, Xinzhou 034000, China. rgm_xztc@126.com and Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. hj.zhai@sxu.edu.cn lisidian@sxu.edu.cn.
authors.forename: Ying-Jin
authors.initials: YJ
authors.lastname: Wang
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. hj.zhai@sxu.edu.cn lisidian@sxu.edu.cn.
authors.forename: Hai-Gang
authors.initials: HG
authors.lastname: Lu
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. hj.zhai@sxu.edu.cn lisidian@sxu.edu.cn.
authors.forename: Yue-Wen
authors.initials: YW
authors.lastname: Mu
authors.affiliation: Institute of Materials Science and Department of Chemistry, Xinzhou Teachers' University, Xinzhou 034000, China. rgm_xztc@126.com.
authors.forename: Guang-Ming
authors.initials: GM
authors.lastname: Ren
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. hj.zhai@sxu.edu.cn lisidian@sxu.edu.cn and State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan 030006, China.
authors.forename: Hua-Jin
authors.initials: HJ
authors.lastname: Zhai
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. hj.zhai@sxu.edu.cn lisidian@sxu.edu.cn.
authors.forename: Si-Dian
authors.initials: SD
authors.lastname: Li