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In silico search for planar hexacoordinate silicon atom: A kinetically viable species
Author(s) -
Kalita Amlan J.,
Rohman Shahnaz S.,
Kashyap Chayanika,
Ullah Sabnam S.,
Baruah Indrani,
Mazumder Lakhya J.,
Guha Ankur K.
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26664
Subject(s) - hexacoordinate , silicon , atom (system on chip) , planar , density functional theory , chemistry , crystallography , in silico , computational chemistry , chemical physics , organic chemistry , biochemistry , computer graphics (images) , computer science , gene , embedded system
In silico search for planar hexacoordinate silicon center has been initiated by global minimum screening with density functional theory and energy refinement using coupled cluster theory. The search resulted in a local minimum of SiAl 3 Mg 3 H 2 + structure which contains a planar hexacoordinate silicon center (phSi). The phSi structure is 5.8 kcal/mol higher in energy than the global minimum. However, kinetic studies reveal that the local minimum structure has enough stability to be detected experimentally. Born–Oppenheimer molecular dynamics simulations reveal that the phSi structure can be maintained up to 20 ps at 400 K. The formation of multiple bonds between the central silicon atom and framework aluminum atom is the key stabilizing factor for the planar structure.