SixC1−xO2 alloys: A possible route to stabilize carbon-based silica-like solids?

Autor: Mighfar Imam, K.V. Shanavas, K. R. S. Chandrakumar, James O.H. Simrall, Ghazal S. Shafai, Prithwish K. Nandi, Shobhana Narasimhan, Madhura Marathe, Suman S. Dhayal, Andrea Dal Corso, Ralph Gebauer, Chakram Jayanthi, Stefano Baroni, Tuhina Kelkar, Asiri Nanayakkara, Sandro Scandolo, Sujata Paul, K. Hari Krishna Reddy, Mal-Soon Lee, Assa Aravindh, Himanshu K. Poswal, Srijan Kumar Saha, Kalpataru Pradhan, Pavel D’yachkov, Brent C. Melot, Alison Hatt, Wei Chen, Shreemoyee Ganguly, Alok Kumar Dixit, Prasenjit Seal, Nirmal Ganguli, Bhaarati Natarajan, Nicholas Miller, Govind, T. Uthayathasan, Joseph Morrone, V. Jayalakshmi, F. Parvin, Priya Mahadevan, Călin G. Floare, Soumendu Datta, Aarti Srirangarajan, Roby Cherian, Tiju Thomas, Yuthana Tantirungrotechai, Sonali Barman, Mina K. Talati, Paolo Giannozzi, Nicola Marzari, Sairam S. Mallajosyula, Dayana Lonappan, Carlo Sbraccia, Sachin P. Nanavati, Stefano de Gironcoli, Vipul Srivastava, Kartick Tarafder, B.L. Bhargava, Jun Hee Lee, Dasari L.V.K. Prasad, Saurabh Ghosh, Artoto Arkundato, Sudipta Dutta, Bhalchandra S. Pujari, Raghani Pushpa, K. P. S. S. Hembram, G. Praveena, Anil Kumar

Publikováno v: Solid State Communications. 144:273-276

Novel extended tetrahedral forms of CO2 have been synthesized recently under high-pressure conditions. We perform ab initio density functional theory calculations to investigate whether doping with Si can extend the stability range of such tetrahedra

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::76febb20c5f9197170941e84a7b000d2
https://doi.org/10.1016/j.ssc.2007.09.011