Large-scale quantum mechanical simulations of carbon nanowires

✍ Scribed by Madhu Menon; Ernst Richter; Padma Raghavan; Keita Teranishi

• Publisher: Elsevier Science
• Year: 2000
• Tongue: English
• Weight: 216 KB
• Volume: 27
• Category: Article
• ISSN: 0749-6036
• DOI: 10.1006/spmi.2000.0883

✦ Synopsis

The stability of quasi-one-dimensional structures of carbon is investigated using a generalized tight-binding molecular-dynamics scheme. Large-scale simulations are made possible by the parallel implementation of the diagonalization routines. Our results show that these structures can be stable provided that their geometries consist of a core of four-fold coordinated atoms, surrounded by a three-fold coordinated outer surface accommodating one of the most stable reconstructions of bulk diamond structure.