Table 2

Structure information
System SG and LC Positions LCH and LCC
Chair P-3 m1 (164), H: (0.3333, 0.6667, 0.5893) C-H: 1.110
UDUDUD a = b = 2.504; c = 15.0 C: (0.3333, 0.6667, 0.5153) C-C: 1.537
Tricycle Pbcm (57) H1: (0.4328, 0.1235, 0.2500) C1-H1: 1.108
UUUDUD a = 15; b = 7.681; c = 2.544 C1: (0.4981, 0.0563, 0.2500) C1-C1: 1.539; C1-C2: 1.541
H2: (0.6364, 0.1190, 0.2500) C2-H2: 1.109
C2: (0.5731, 0.1934, 0.2500) C2-C2: 1.540; C2-C1: 1.541
Stirrup Pmna (53) H: (0.0000, 0.3983, 0.5085) C-H: 1.105
UUUDDD a = 2.549; b = 15.0; c = 3.828 C: (0.0000, 0.3639, 0.4620) C-C: 1.544
Boat-1 pmmn (59) H: (0.5000, 0.2562, 0.5922) C-H: 1.105
UUDDUU a = 15.0; b = 4.585; c = 4.328 C: (0.4622, 0.5939, 0.4317) C-C: 1.542, 1.548, 1.573
Boat-2 Pbcm (57) H: (0.3987, 0.4932, 0.5036) C-H: 1.103
UUUUDD a = 2.529; b = 4.309; c = 15.0 C: (0.5000, 0.1822, 0.5216) C-C: 1.537; 1.570
twist-boat Pcca (54) H: (0.1215, 0.4079, 0.5609) C-H: 1.106
UUDUDD a = 4.417; b = 15.0; c = 4.987 C: (0.0904, 0.4788, 0.6154) C-C: 1.542; 1.548; 1.562

SG, space group; LC, lattice constant; Position, inequivalent atom positions for H and C atoms; LCH, C-H bond length; LCC, C-C bond length for the six fundamental allotropes of graphane [70].

Zhou et al.

Zhou et al. Nanoscale Research Letters 2014 9:26   doi:10.1186/1556-276X-9-26

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