title: Endohedral charge-transfer complex Ca@B37(-): stabilization of a B37(3-) borospherene trianion by metal-encapsulation.
abstract: Based on extensive first-principles theory calculations, we present the possibility of an endohedral charge-transfer complex, Cs Ca@B37(-) (), which contains a 3D aromatic fullerene-like Cs B37(3-) () trianion composed of interwoven boron double chains with twelve delocalized multicenter π bonds (12 mc-2e π, m = 5, 6) over a σ skeleton, completing the Bn(q) borospherene family (q = n - 40) in the size range of n = 36-42.
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. luhg@sxu.edu.cn hj.zhai@sxu.edu.cn lisidian@sxu.edu.cn and Institute of Materials Science and Department of Chemistry, Xinzhou Teachers' University, Xinzhou 034000, China.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Chen
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. luhg@sxu.edu.cn hj.zhai@sxu.edu.cn lisidian@sxu.edu.cn.
authors.forename: Hai-Ru
authors.initials: HR
authors.lastname: Li
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. luhg@sxu.edu.cn hj.zhai@sxu.edu.cn lisidian@sxu.edu.cn.
authors.forename: Wen-Juan
authors.initials: WJ
authors.lastname: Tian
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. luhg@sxu.edu.cn 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. luhg@sxu.edu.cn hj.zhai@sxu.edu.cn lisidian@sxu.edu.cn.
authors.forename: Hua-Jin
authors.initials: HJ
authors.lastname: Zhai
authors.affiliation: Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006, China. luhg@sxu.edu.cn hj.zhai@sxu.edu.cn lisidian@sxu.edu.cn.
authors.forename: Si-Dian
authors.initials: SD
authors.lastname: Li